3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium

C23H32N5+ — CID 7103559

IUPAC3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium
SMILESCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC[NH+](C)C
InChIInChI=1S/C23H31N5/c1-5-6-7-11-18-17(2)19(16-24)23-26-20-12-8-9-13-21(20)28(23)22(18)25-14-10-15-27(3)4/h8-9,12-13,25H,5-7,10-11,14-15H2,1-4H3/p+1
InChIKeyOVUAXTMUSYRBSI-UHFFFAOYSA-O
MW378.54 g/mol
LogP3.35
Rot. Bonds9

About 3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium

3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium (PubChem CID 7103559) has the molecular formula C23H32N5+ and a molecular weight of 378.54 g/mol. Its IUPAC name is 3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium
PubChem CID7103559
Molecular FormulaC23H32N5+
Molecular Weight378.54 g/mol
Exact Mass378.27
IUPAC Name3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium
SMILESCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC[NH+](C)C
InChIInChI=1S/C23H31N5/c1-5-6-7-11-18-17(2)19(16-24)23-26-20-12-8-9-13-21(20)28(23)22(18)25-14-10-15-27(3)4/h8-9,12-13,25H,5-7,10-11,14-15H2,1-4H3/p+1
InChIKeyOVUAXTMUSYRBSI-UHFFFAOYSA-O
XLogP3.35
TPSA57.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium with MolForge

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Related Compounds

2-butyl-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797318
1-[2-(dimethylamino)ethylamino]-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3332921
2-butyl-3-methyl-1-(2-phenylethylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5189737
3-methyl-1-(2-morpholin-4-ium-4-ylethylamino)-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7316315
2-[(4-chlorophenyl)methyl]-3-methyl-1-(octadecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4991687
2-[(2-chlorophenyl)methyl]-3-methyl-1-(undecylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3710072
2-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-diethylazanium
CID 6956900
3-methyl-2-(3-methylbutyl)-1-(3-methylbutylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3410257
2-(2-chloroethyl)-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3797062
1-[2-(diethylamino)ethylamino]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 948175
2-butyl-1-(cyclohexylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3532308
16-(butylamino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrate
CID 45043498

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium (CID 7103559) is 3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium is CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC[NH+](C)C.
What is the InChIKey of 3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium?
The InChIKey is OVUAXTMUSYRBSI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N5/c1-5-6-7-11-18-17(2)19(16-24)23-26-20-12-8-9-13-21(20)28(23)22(18)25-14-10-15-27(3)4/h8-9,12-13,25H,5-7,10-11,14-15H2,1-4H3/p+1.
What are the key properties of 3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium?
3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium has a molecular weight of 378.54 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-3-methyl-2-pentylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl-dimethylazanium is sourced from PubChem (CID 7103559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).