1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium

C25H34N3O2+ — CID 101472301

IUPAC1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium
SMILESCCCCCCCCCCCC[n+]1cn(-c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C25H34N3O2/c1-2-3-4-5-6-7-8-9-10-13-20-26-21-27(25-15-12-11-14-24(25)26)22-16-18-23(19-17-22)28(29)30/h11-12,14-19,21H,2-10,13,20H2,1H3/q+1
InChIKeyNHSMDJPLIUHCNX-UHFFFAOYSA-N
MW408.57 g/mol
LogP6.75
Rot. Bonds13

About 1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium

1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium (PubChem CID 101472301) has the molecular formula C25H34N3O2+ and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium
PubChem CID101472301
Molecular FormulaC25H34N3O2+
Molecular Weight408.57 g/mol
Exact Mass408.26
IUPAC Name1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium
SMILESCCCCCCCCCCCC[n+]1cn(-c2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C25H34N3O2/c1-2-3-4-5-6-7-8-9-10-13-20-26-21-27(25-15-12-11-14-24(25)26)22-16-18-23(19-17-22)28(29)30/h11-12,14-19,21H,2-10,13,20H2,1H3/q+1
InChIKeyNHSMDJPLIUHCNX-UHFFFAOYSA-N
XLogP6.75
TPSA51.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide
CID 25068115
1-(2,4-difluorophenyl)-3-octylbenzimidazol-3-ium
CID 141373105
1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide
CID 86653188
1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide
CID 122453509
1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
CID 139045132
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
2-ethyl-1-phenyl-3-tetradecylimidazol-3-ium
CID 87806792
1-nonadecyl-2,3-diphenylimidazol-1-ium
CID 87810380
2-ethyl-1-octadecyl-3-phenylimidazol-1-ium
CID 87807055
1-heptyl-2,3-diphenylimidazol-1-ium
CID 87809749

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium?
The IUPAC name of 1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium (CID 101472301) is 1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium.
What is the SMILES notation for 1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium?
The canonical SMILES for 1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium is CCCCCCCCCCCC[n+]1cn(-c2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of 1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium?
The InChIKey is NHSMDJPLIUHCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N3O2/c1-2-3-4-5-6-7-8-9-10-13-20-26-21-27(25-15-12-11-14-24(25)26)22-16-18-23(19-17-22)28(29)30/h11-12,14-19,21H,2-10,13,20H2,1H3/q+1.
What are the key properties of 1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium?
1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium has a molecular weight of 408.57 g/mol, XLogP of 6.75, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(4-nitrophenyl)benzimidazol-1-ium is sourced from PubChem (CID 101472301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).