NP-MRD: Showing NP-Card for 3-ethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoselenazol-3-ium ethyl sulfate (NP0326377)

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Record Information

Version

2.0

Created at

2022-09-12 07:52:18 UTC

Updated at

2022-09-12 07:52:18 UTC

NP-MRD ID

NP0326377

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-ethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoselenazol-3-ium ethyl sulfate

Description

988-93-2 Belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings. 3-ethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoselenazol-3-ium ethyl sulfate is found in Cystoseira myrica. Based on a literature review very few articles have been published on 988-93-2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122209522D          

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M  CHG  2  18   1  34  -1
M  END

     RDKit          3D

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M  CHG  2  18   1  34  -1
M  END


  Mrv1652309122209522D          

 34 36  0  0  0  0            999 V2000
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M  CHG  2  18   1  34  -1
M  END
> <DATABASE_ID>
NP0326377

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOS([O-])(=O)=O.CCN1C([Se]C2=CC=CC=C12)=CC=CC=CC1=[N+](CC)C2=CC=CC=C2[Se]1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N2Se2.C2H6O4S/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;1-2-6-7(3,4)5/h5-17H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1

> <INCHI_KEY>
TVODQOCUGBJPPZ-UHFFFAOYSA-M

> <FORMULA>
C25H28N2O4SSe2

> <MOLECULAR_WEIGHT>
610.51

> <EXACT_MASS>
612.010023

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.41120687667448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-2-[5-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoselenazol-3-ium ethyl sulfate

> <JCHEM_LOGP>
2.0435258085282553

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-3.334635465947103

> <JCHEM_POLAR_SURFACE_AREA>
7.12

> <JCHEM_REFRACTIVITY>
155.1171

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoselenazol-3-ium ethyl sulfate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       4.256  -6.395   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.226  -5.250   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.702  -3.785   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.797  -2.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.257  -2.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.487  -1.206   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.053  -1.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.823   0.128   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.363   0.128   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.133   1.461   0.000  0.00  0.00           C+0
HETATM   11 Se   UNK     0      -5.665   1.622   0.000  0.00  0.00          Se+0
HETATM   12  C   UNK     0      -5.985   3.129   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.319   3.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.319   5.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.985   6.209   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.651   5.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.651   3.899   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -3.507   2.868   0.000  0.00  0.00           N+1
HETATM   19  C   UNK     0      -2.001   3.188   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.970   2.044   0.000  0.00  0.00           C+0
HETATM   21 Se   UNK     0       3.702  -1.294   0.000  0.00  0.00          Se+0
HETATM   22  C   UNK     0       5.166  -1.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.500  -1.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.834  -1.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.834  -3.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.500  -4.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.166  -3.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.234  -2.970   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.234  -1.430   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.567  -0.660   0.000  0.00  0.00           O+0
HETATM   31  S   UNK     0      13.567   0.880   0.000  0.00  0.00           S+0
HETATM   32  O   UNK     0      13.567   2.420   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      15.107   0.880   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.027   0.880   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   10   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    4   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22    3                                                  
CONECT   28   29                                                            
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈N₂O₄SSe₂

Average Mass

610.5100 Da

Monoisotopic Mass

612.01002 Da

IUPAC Name

3-ethyl-2-[5-(3-ethyl-2,3-dihydro-1,3-benzoselenazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoselenazol-3-ium ethyl sulfate

Traditional Name

3-ethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoselenazol-3-ium ethyl sulfate

CAS Registry Number

Not Available

SMILES

CCOS([O-])(=O)=O.CCN1C([Se]C2=CC=CC=C12)=CC=CC=CC1=[N+](CC)C2=CC=CC=C2[Se]1

InChI Identifier

InChI=1S/C23H23N2Se2.C2H6O4S/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;1-2-6-7(3,4)5/h5-17H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1

InChI Key

TVODQOCUGBJPPZ-UHFFFAOYSA-M

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cystoseira myrica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Not Available

Sub Class

Not Available

Direct Parent

Benzenoids

Alternative Parents

Substituents

Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
1,3-selenazole
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organoselenium compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.04	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	7.12 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	155.12 m³·mol⁻¹	ChemAxon
Polarizability	44.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4588535

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101935

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-ethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoselenazol-3-ium ethyl sulfate (NP0326377)

MOL for NP0326377 (3-ethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoselenazol-3-ium ethyl sulfate)

3D MOL for NP0326377 (3-ethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoselenazol-3-ium ethyl sulfate)

3D SDF for NP0326377 (3-ethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoselenazol-3-ium ethyl sulfate)

3D-SDF for NP0326377 (3-ethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoselenazol-3-ium ethyl sulfate)

PDB for NP0326377 (3-ethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoselenazol-3-ium ethyl sulfate)

3D PDB for NP0326377 (3-ethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoselenazol-3-ium ethyl sulfate)

SMILES for NP0326377 (3-ethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoselenazol-3-ium ethyl sulfate)

INCHI for NP0326377 (3-ethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoselenazol-3-ium ethyl sulfate)

Structure for NP0326377 (3-ethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoselenazol-3-ium ethyl sulfate)

3D Structure for NP0326377 (3-ethyl-2-[5-(3-ethyl-1,3-benzoselenazol-2-ylidene)penta-1,3-dien-1-yl]-1,3-benzoselenazol-3-ium ethyl sulfate)