2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole

C24H19N4O2+ — CID 102064093

IUPAC2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(/C=C/C=C/C=C/c2cc[n+](-c3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C24H19N4O2/c29-28(30)21-13-11-19(12-14-21)7-3-1-2-4-8-20-15-17-27(18-16-20)24-25-22-9-5-6-10-23(22)26-24/h1-18H,(H,25,26)/q+1/b2-1+,7-3+,8-4+
InChIKeyZJCBTPGVOAJHET-SQSUNLSESA-N
MW395.44 g/mol
LogP5.03
Rot. Bonds6

About 2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole

2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole (PubChem CID 102064093) has the molecular formula C24H19N4O2+ and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole
PubChem CID102064093
Molecular FormulaC24H19N4O2+
Molecular Weight395.44 g/mol
Exact Mass395.15
IUPAC Name2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(/C=C/C=C/C=C/c2cc[n+](-c3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C24H19N4O2/c29-28(30)21-13-11-19(12-14-21)7-3-1-2-4-8-20-15-17-27(18-16-20)24-25-22-9-5-6-10-23(22)26-24/h1-18H,(H,25,26)/q+1/b2-1+,7-3+,8-4+
InChIKeyZJCBTPGVOAJHET-SQSUNLSESA-N
XLogP5.03
TPSA75.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitropyridin-1-ium-1-yl)-1H-benzimidazole
CID 102064083
1-nitro-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]benzene
CID 6258529
1-nitro-4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]benzene
CID 6177872
(2Z,4E)-5-(4-nitrophenyl)penta-2,4-dienal
CID 92856070
2-pyridin-1-ium-1-yl-1H-benzimidazole chloride
CID 44662651
N-methyl-N-(4-nitrophenyl)-1H-benzimidazol-2-amine
CID 58577716
2-pyridin-1-ium-1-yl-1H-benzimidazole perchlorate
CID 71351719
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6012174
2-(1H-benzimidazol-2-yl)-1-(4-nitrophenyl)ethanone
CID 3749366
2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135446762
(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile
CID 15061744
2-[2-(3-nitrophenyl)ethenyl]-1H-benzimidazole;hydrochloride
CID 71966072

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole?
The IUPAC name of 2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole (CID 102064093) is 2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole is O=[N+]([O-])c1ccc(/C=C/C=C/C=C/c2cc[n+](-c3nc4ccccc4[nH]3)cc2)cc1.
What is the InChIKey of 2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole?
The InChIKey is ZJCBTPGVOAJHET-SQSUNLSESA-N. The full InChI is InChI=1S/C24H19N4O2/c29-28(30)21-13-11-19(12-14-21)7-3-1-2-4-8-20-15-17-27(18-16-20)24-25-22-9-5-6-10-23(22)26-24/h1-18H,(H,25,26)/q+1/b2-1+,7-3+,8-4+.
What are the key properties of 2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole?
2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole has a molecular weight of 395.44 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1E,3E,5E)-6-(4-nitrophenyl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]-1H-benzimidazole is sourced from PubChem (CID 102064093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).