2-formyloxy-4,5-bis[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid

C46H42N6O4+2 — CID 140821468

IUPAC2-formyloxy-4,5-bis[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid
SMILESO=COc1cc(-n2c3ccccc3c3cc(CCCCn4cc[nH+]c4)ccc32)c(-n2c3ccccc3c3cc(CCCCn4cc[nH+]c4)ccc32)cc1C(=O)O
InChIInChI=1S/C46H40N6O4/c53-31-56-45-28-44(52-40-14-4-2-12-35(40)37-26-33(16-18-42(37)52)10-6-8-22-50-24-20-48-30-50)43(27-38(45)46(54)55)51-39-13-3-1-11-34(39)36-25-32(15-17-41(36)51)9-5-7-21-49-23-19-47-29-49/h1-4,11-20,23-31H,5-10,21-22H2,(H,54,55)/p+2
InChIKeyDBNRQAHXRJPUHX-UHFFFAOYSA-P
MW742.88 g/mol
LogP8.39
Rot. Bonds15

About 2-formyloxy-4,5-bis[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid

2-formyloxy-4,5-bis[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid (PubChem CID 140821468) has the molecular formula C46H42N6O4+2 and a molecular weight of 742.88 g/mol. Its IUPAC name is 2-formyloxy-4,5-bis[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid.

Molecular Properties

Compound Name2-formyloxy-4,5-bis[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid
PubChem CID140821468
Molecular FormulaC46H42N6O4+2
Molecular Weight742.88 g/mol
Exact Mass742.33
IUPAC Name2-formyloxy-4,5-bis[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid
SMILESO=COc1cc(-n2c3ccccc3c3cc(CCCCn4cc[nH+]c4)ccc32)c(-n2c3ccccc3c3cc(CCCCn4cc[nH+]c4)ccc32)cc1C(=O)O
InChIInChI=1S/C46H40N6O4/c53-31-56-45-28-44(52-40-14-4-2-12-35(40)37-26-33(16-18-42(37)52)10-6-8-22-50-24-20-48-30-50)43(27-38(45)46(54)55)51-39-13-3-1-11-34(39)36-25-32(15-17-41(36)51)9-5-7-21-49-23-19-47-29-49/h1-4,11-20,23-31H,5-10,21-22H2,(H,54,55)/p+2
InChIKeyDBNRQAHXRJPUHX-UHFFFAOYSA-P
XLogP8.39
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.88
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(Cyclopropylmethyl)-2-(9-ethyl-9H-carbazol-3-yl)-6-methoxy-1H-benzimidazole-5-carboxylic acid
CID 90202380
2-(9-Ethyl-9H-carbazol-3-yl)-6-methoxy-1-(2-methoxyethyl)-1H-benzimidazole-5-carboxylic acid
CID 90202486
methane;6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid;6-methoxy-2-[4-(trifluoromethoxy)anilino]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
CID 161332507
3-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-4-(5-hydroxy-1H-indol-3-yl)butanoic acid;hydrochloride
CID 69299353
[6-[2-(2-fluoro-3-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid;3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
CID 69307912
3-[1-(4-Carbamoyl-2-methylphenyl)-5-(4-imidazol-1-yl-2-methoxyphenyl)pyrrol-2-yl]propanoic acid;3-[1-(4-carbamoyl-2-methylphenyl)-5-[2-methoxy-4-(2-methylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
CID 89351118
[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]azanium;N-[(2S)-1-amino-3-(5-hydroxy-1-methylindol-3-yl)-1-oxopropan-2-yl]-1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carboxamide;[(2S)-3-(5-hydroxy-1-methylindol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium;methyl (2S)-3-(1,5-dimethylindol-3-yl)-2-methylpropanoate;methyl (2S)-2-methyl-3-(5-methyl-1H-indol-3-yl)propanoate
CID 90887866
5-methoxy-7-[1-(1-methylcyclohexyl)benzimidazol-5-yl]-3H-benzimidazole-4-carboxylic acid
CID 118338388
7-(1-cyclohexylbenzimidazol-5-yl)-5-methoxy-3H-benzimidazole-4-carboxylic acid
CID 118350312
2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 136106499
2-[2-hydroxy-5-(2-methoxy-3-pyridinyl)phenyl]-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide
CID 136106606
4-Carbazol-9-yl-2-formyloxy-5-[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid
CID 140821454

Frequently Asked Questions

What is the IUPAC name of 2-formyloxy-4,5-bis[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid?
The IUPAC name of 2-formyloxy-4,5-bis[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid (CID 140821468) is 2-formyloxy-4,5-bis[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid.
What is the SMILES notation for 2-formyloxy-4,5-bis[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid?
The canonical SMILES for 2-formyloxy-4,5-bis[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid is O=COc1cc(-n2c3ccccc3c3cc(CCCCn4cc[nH+]c4)ccc32)c(-n2c3ccccc3c3cc(CCCCn4cc[nH+]c4)ccc32)cc1C(=O)O.
What is the InChIKey of 2-formyloxy-4,5-bis[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid?
The InChIKey is DBNRQAHXRJPUHX-UHFFFAOYSA-P. The full InChI is InChI=1S/C46H40N6O4/c53-31-56-45-28-44(52-40-14-4-2-12-35(40)37-26-33(16-18-42(37)52)10-6-8-22-50-24-20-48-30-50)43(27-38(45)46(54)55)51-39-13-3-1-11-34(39)36-25-32(15-17-41(36)51)9-5-7-21-49-23-19-47-29-49/h1-4,11-20,23-31H,5-10,21-22H2,(H,54,55)/p+2.
What are the key properties of 2-formyloxy-4,5-bis[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid?
2-formyloxy-4,5-bis[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid has a molecular weight of 742.88 g/mol, XLogP of 8.39, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyloxy-4,5-bis[3-(4-imidazol-3-ium-1-ylbutyl)carbazol-9-yl]benzoic acid is sourced from PubChem (CID 140821468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).