N-(1,6-dimethylbenzimidazol-2-yl)-2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)pyridine-4-carboxamide

C24H28N5O+ — CID 172616977

IUPACN-(1,6-dimethylbenzimidazol-2-yl)-2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)pyridine-4-carboxamide
SMILESCC1=C(c2cc(C(=O)Nc3nc4ccc(C)cc4n3C)cc(C)n2)C(C)=[N+](C)CC1
InChIInChI=1S/C24H27N5O/c1-14-7-8-19-21(11-14)29(6)24(26-19)27-23(30)18-12-16(3)25-20(13-18)22-15(2)9-10-28(5)17(22)4/h7-8,11-13H,9-10H2,1-6H3/p+1
InChIKeyYFCROBOTYUQLSW-UHFFFAOYSA-O
MW402.52 g/mol
LogP4.12
Rot. Bonds3

About N-(1,6-dimethylbenzimidazol-2-yl)-2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)pyridine-4-carboxamide

N-(1,6-dimethylbenzimidazol-2-yl)-2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)pyridine-4-carboxamide (PubChem CID 172616977) has the molecular formula C24H28N5O+ and a molecular weight of 402.52 g/mol. Its IUPAC name is N-(1,6-dimethylbenzimidazol-2-yl)-2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1,6-dimethylbenzimidazol-2-yl)-2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)pyridine-4-carboxamide
PubChem CID172616977
Molecular FormulaC24H28N5O+
Molecular Weight402.52 g/mol
Exact Mass402.23
IUPAC NameN-(1,6-dimethylbenzimidazol-2-yl)-2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)pyridine-4-carboxamide
SMILESCC1=C(c2cc(C(=O)Nc3nc4ccc(C)cc4n3C)cc(C)n2)C(C)=[N+](C)CC1
InChIInChI=1S/C24H27N5O/c1-14-7-8-19-21(11-14)29(6)24(26-19)27-23(30)18-12-16(3)25-20(13-18)22-15(2)9-10-28(5)17(22)4/h7-8,11-13H,9-10H2,1-6H3/p+1
InChIKeyYFCROBOTYUQLSW-UHFFFAOYSA-O
XLogP4.12
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,6-dimethylbenzimidazol-2-yl)-2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)pyridine-4-carboxamide?
The IUPAC name of N-(1,6-dimethylbenzimidazol-2-yl)-2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)pyridine-4-carboxamide (CID 172616977) is N-(1,6-dimethylbenzimidazol-2-yl)-2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-(1,6-dimethylbenzimidazol-2-yl)-2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)pyridine-4-carboxamide?
The canonical SMILES for N-(1,6-dimethylbenzimidazol-2-yl)-2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)pyridine-4-carboxamide is CC1=C(c2cc(C(=O)Nc3nc4ccc(C)cc4n3C)cc(C)n2)C(C)=[N+](C)CC1.
What is the InChIKey of N-(1,6-dimethylbenzimidazol-2-yl)-2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)pyridine-4-carboxamide?
The InChIKey is YFCROBOTYUQLSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27N5O/c1-14-7-8-19-21(11-14)29(6)24(26-19)27-23(30)18-12-16(3)25-20(13-18)22-15(2)9-10-28(5)17(22)4/h7-8,11-13H,9-10H2,1-6H3/p+1.
What are the key properties of N-(1,6-dimethylbenzimidazol-2-yl)-2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)pyridine-4-carboxamide?
N-(1,6-dimethylbenzimidazol-2-yl)-2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)pyridine-4-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,6-dimethylbenzimidazol-2-yl)-2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)pyridine-4-carboxamide is sourced from PubChem (CID 172616977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).