NP-MRD: Showing NP-Card for 1-Methylnicotinamide iodide (NP0338698)

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Record Information

Version

2.0

Created at

2024-09-11 17:06:08 UTC

Updated at

2024-09-11 17:06:08 UTC

NP-MRD ID

NP0338698

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-Methylnicotinamide iodide

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 09211117302D          

 20 19  0  0  0  0            999 V2000
    0.5001    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    0.9488    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2146    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -0.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.5262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    1.3251    1.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    2.5987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    1.7737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    0.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -0.7013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -1.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288    0.9488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -1.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -1.9387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  7 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  CHG  2   2   1  11  -1
M  END
> <DATABASE_ID>
NP0338698

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[I-].C[N+]1=CC=CC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O.HI/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H

> <INCHI_KEY>
IWEIZMCTGMHCRE-UHFFFAOYSA-N

> <FORMULA>
C7H9IN2O

> <MOLECULAR_WEIGHT>
264.0636

> <EXACT_MASS>
263.97595634

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.25118445179213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamoyl-1-methylpyridin-1-ium iodide

> <ALOGPS_LOGP>
-3.37

> <JCHEM_LOGP>
-4.337154676471745

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.235695057290888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1524690316556887

> <JCHEM_POLAR_SURFACE_AREA>
46.97

> <JCHEM_REFRACTIVITY>
39.1349

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylnicotinamide iodide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-SEP-11   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-SEP-11         0                                  
HETATM    1  C   UNK     0       0.934   3.311   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.934   1.771   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       2.267   1.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.267  -0.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.934  -1.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.400  -0.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.400   1.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.734  -1.309   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.067  -0.539   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -1.734  -2.849   0.000  0.00  0.00           N+0
HETATM   11  I   UNK     0       6.227   0.000   0.000  0.00  0.00           I-1
HETATM   12  H   UNK     0       2.474   3.311   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       0.934   4.851   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      -0.606   3.311   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       3.601   1.771   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       3.601  -1.309   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       0.933  -2.849   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      -1.734   1.771   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      -3.067  -3.619   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      -0.400  -3.619   0.000  0.00  0.00           H+0
CONECT    1    2   12   13   14                                             
CONECT    2    1    3    7                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2   18                                                  
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   19   20                                                  
CONECT   12    1                                                            
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    3                                                            
CONECT   16    4                                                            
CONECT   17    5                                                            
CONECT   18    7                                                            
CONECT   19   10                                                            
CONECT   20   10                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇H₉IN₂O

Average Mass

264.0636 Da

Monoisotopic Mass

263.97596 Da

IUPAC Name

3-carbamoyl-1-methylpyridin-1-ium iodide

Traditional Name

1-methylnicotinamide iodide

CAS Registry Number

Not Available

SMILES

[I-].C[N+]1=CC=CC(=C1)C(N)=O

InChI Identifier

InChI=1S/C7H8N2O.HI/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H

InChI Key

IWEIZMCTGMHCRE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Nicotinamides

Alternative Parents

Substituents

Nicotinamide
N-methylpyridinium
Pyridinium
Heteroaromatic compound
Vinylogous amide
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Organic iodide salt
Organic salt
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

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	-3.4	ALOGPS
logP	-4.3	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.24	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.97 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	39.13 m³·mol⁻¹	ChemAxon
Polarizability	14.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022639

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72660

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1-Methylnicotinamide iodide (NP0338698)

MOL for NP0338698 (1-Methylnicotinamide iodide)

3D MOL for NP0338698 (1-Methylnicotinamide iodide)

3D SDF for NP0338698 (1-Methylnicotinamide iodide)

3D-SDF for NP0338698 (1-Methylnicotinamide iodide)

PDB for NP0338698 (1-Methylnicotinamide iodide)

3D PDB for NP0338698 (1-Methylnicotinamide iodide)

SMILES for NP0338698 (1-Methylnicotinamide iodide)

INCHI for NP0338698 (1-Methylnicotinamide iodide)

Structure for NP0338698 (1-Methylnicotinamide iodide)

3D Structure for NP0338698 (1-Methylnicotinamide iodide)