5-[2-[3-[1-(4-carboxybutyl)-5-chloro-6-methyl-3-octylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-octylbenzimidazol-1-yl]pentanoic acid

C44H62Cl3N4O4+ — CID 76772141

IUPAC5-[2-[3-[1-(4-carboxybutyl)-5-chloro-6-methyl-3-octylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-octylbenzimidazol-1-yl]pentanoic acid
SMILESCCCCCCCCN1C(=CC=Cc2n(CCCCC(=O)O)c3cc(C)c(Cl)cc3[n+]2CCCCCCCC)N(CCCCC(=O)O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C44H61Cl3N4O4/c1-4-6-8-10-12-16-25-49-38-30-34(45)33(3)29-37(38)48(27-18-14-23-43(52)53)41(49)21-20-22-42-50(26-17-13-11-9-7-5-2)39-31-35(46)36(47)32-40(39)51(42)28-19-15-24-44(54)55/h20-22,29-32H,4-19,23-28H2,1-3H3,(H-,52,53,54,55)/p+1
InChIKeyYBNXAWRTCFLRHF-UHFFFAOYSA-O
MW817.36 g/mol
LogP12.61
Rot. Bonds26

About 5-[2-[3-[1-(4-carboxybutyl)-5-chloro-6-methyl-3-octylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-octylbenzimidazol-1-yl]pentanoic acid

5-[2-[3-[1-(4-carboxybutyl)-5-chloro-6-methyl-3-octylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-octylbenzimidazol-1-yl]pentanoic acid (PubChem CID 76772141) has the molecular formula C44H62Cl3N4O4+ and a molecular weight of 817.36 g/mol. Its IUPAC name is 5-[2-[3-[1-(4-carboxybutyl)-5-chloro-6-methyl-3-octylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-octylbenzimidazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-[3-[1-(4-carboxybutyl)-5-chloro-6-methyl-3-octylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-octylbenzimidazol-1-yl]pentanoic acid
PubChem CID76772141
Molecular FormulaC44H62Cl3N4O4+
Molecular Weight817.36 g/mol
Exact Mass815.38
IUPAC Name5-[2-[3-[1-(4-carboxybutyl)-5-chloro-6-methyl-3-octylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-octylbenzimidazol-1-yl]pentanoic acid
SMILESCCCCCCCCN1C(=CC=Cc2n(CCCCC(=O)O)c3cc(C)c(Cl)cc3[n+]2CCCCCCCC)N(CCCCC(=O)O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C44H61Cl3N4O4/c1-4-6-8-10-12-16-25-49-38-30-34(45)33(3)29-37(38)48(27-18-14-23-43(52)53)41(49)21-20-22-42-50(26-17-13-11-9-7-5-2)39-31-35(46)36(47)32-40(39)51(42)28-19-15-24-44(54)55/h20-22,29-32H,4-19,23-28H2,1-3H3,(H-,52,53,54,55)/p+1
InChIKeyYBNXAWRTCFLRHF-UHFFFAOYSA-O
XLogP12.61
TPSA89.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.36
LogP ≤ 512.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide
CID 146050782
2-[2-[(E,3E)-3-[1-(carboxymethyl)-5,6-dichloro-3-octylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-octylbenzimidazol-1-ium-1-yl]acetate
CID 10897965
6-(5,6-dichloro-2-methyl-3-octylbenzimidazol-1-ium-1-yl)hexanoic acid bromide
CID 11081737
4-[(2Z)-5,6-dichloro-2-[(2E,4E)-5-(5,6-dichloro-1-ethyl-3-hexylbenzimidazol-3-ium-2-yl)penta-2,4-dienylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid
CID 140867885
2-amino-2-[6-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethylbenzimidazol-1-ium-1-yl]hexanoylamino]heptanoic acid
CID 101141015
3-[(2Z)-2-[(E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-ethylbenzimidazol-1-yl]propyl acetate iodide
CID 56841120
7-[2-[(Z)-3-[1-(5-carboxypentyl)-5,6-dichloro-3-ethylbenzimidazol-1-ium-2-yl]prop-2-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]heptanoic acid
CID 25131025
6-[3-[3-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxypropyl]-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]benzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 25008540
(2E)-1-butyl-2-[(E)-3-(1-butyl-5,6-dichloro-3-methylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-5,6-dichloro-3-methylbenzimidazole
CID 25066244
5,6-dichloro-2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole
CID 5353694
diethyl 2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-1,3-diethylbenzimidazol-3-ium-5,6-dicarboxylate
CID 45105871
dilithium;(3S,4R,6R)-6-[3-[5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-propylbenzimidazol-3-ium-1-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylate;(3R,4S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylate;chloride
CID 161376285

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[1-(4-carboxybutyl)-5-chloro-6-methyl-3-octylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-octylbenzimidazol-1-yl]pentanoic acid?
The IUPAC name of 5-[2-[3-[1-(4-carboxybutyl)-5-chloro-6-methyl-3-octylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-octylbenzimidazol-1-yl]pentanoic acid (CID 76772141) is 5-[2-[3-[1-(4-carboxybutyl)-5-chloro-6-methyl-3-octylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-octylbenzimidazol-1-yl]pentanoic acid.
What is the SMILES notation for 5-[2-[3-[1-(4-carboxybutyl)-5-chloro-6-methyl-3-octylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-octylbenzimidazol-1-yl]pentanoic acid?
The canonical SMILES for 5-[2-[3-[1-(4-carboxybutyl)-5-chloro-6-methyl-3-octylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-octylbenzimidazol-1-yl]pentanoic acid is CCCCCCCCN1C(=CC=Cc2n(CCCCC(=O)O)c3cc(C)c(Cl)cc3[n+]2CCCCCCCC)N(CCCCC(=O)O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5-[2-[3-[1-(4-carboxybutyl)-5-chloro-6-methyl-3-octylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-octylbenzimidazol-1-yl]pentanoic acid?
The InChIKey is YBNXAWRTCFLRHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H61Cl3N4O4/c1-4-6-8-10-12-16-25-49-38-30-34(45)33(3)29-37(38)48(27-18-14-23-43(52)53)41(49)21-20-22-42-50(26-17-13-11-9-7-5-2)39-31-35(46)36(47)32-40(39)51(42)28-19-15-24-44(54)55/h20-22,29-32H,4-19,23-28H2,1-3H3,(H-,52,53,54,55)/p+1.
What are the key properties of 5-[2-[3-[1-(4-carboxybutyl)-5-chloro-6-methyl-3-octylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-octylbenzimidazol-1-yl]pentanoic acid?
5-[2-[3-[1-(4-carboxybutyl)-5-chloro-6-methyl-3-octylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-octylbenzimidazol-1-yl]pentanoic acid has a molecular weight of 817.36 g/mol, XLogP of 12.61, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[1-(4-carboxybutyl)-5-chloro-6-methyl-3-octylbenzimidazol-3-ium-2-yl]prop-2-enylidene]-5,6-dichloro-3-octylbenzimidazol-1-yl]pentanoic acid is sourced from PubChem (CID 76772141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).