4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methyl-7H-benzimidazol-7-ylium-1-yl]butane-1-sulfonic acid

C31H37Cl2F3N4O6S2+2 — CID 58892696

IUPAC4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methyl-7H-benzimidazol-7-ylium-1-yl]butane-1-sulfonic acid
SMILESCCN1C2=CC(Cl)=C(C)[C+]=C2N(CCCCS(=O)(=O)O)C1=CC=Cc1n(CC)c2cc(Cl)c(C(F)(F)F)cc2[n+]1CCCCS(=O)(=O)O
InChIInChI=1S/C31H35Cl2F3N4O6S2/c1-4-37-27-19-23(32)21(3)17-25(27)39(13-6-8-15-47(41,42)43)29(37)11-10-12-30-38(5-2)28-20-24(33)22(31(34,35)36)18-26(28)40(30)14-7-9-16-48(44,45)46/h10-12,18-20H,4-9,13-16H2,1-3H3/p+2
InChIKeyYEPDGYMHFFNWNQ-UHFFFAOYSA-P
MW753.69 g/mol
LogP6.55
Rot. Bonds14

About 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methyl-7H-benzimidazol-7-ylium-1-yl]butane-1-sulfonic acid

4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methyl-7H-benzimidazol-7-ylium-1-yl]butane-1-sulfonic acid (PubChem CID 58892696) has the molecular formula C31H37Cl2F3N4O6S2+2 and a molecular weight of 753.69 g/mol. Its IUPAC name is 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methyl-7H-benzimidazol-7-ylium-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methyl-7H-benzimidazol-7-ylium-1-yl]butane-1-sulfonic acid
PubChem CID58892696
Molecular FormulaC31H37Cl2F3N4O6S2+2
Molecular Weight753.69 g/mol
Exact Mass752.15
IUPAC Name4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methyl-7H-benzimidazol-7-ylium-1-yl]butane-1-sulfonic acid
SMILESCCN1C2=CC(Cl)=C(C)[C+]=C2N(CCCCS(=O)(=O)O)C1=CC=Cc1n(CC)c2cc(Cl)c(C(F)(F)F)cc2[n+]1CCCCS(=O)(=O)O
InChIInChI=1S/C31H35Cl2F3N4O6S2/c1-4-37-27-19-23(32)21(3)17-25(27)39(13-6-8-15-47(41,42)43)29(37)11-10-12-30-38(5-2)28-20-24(33)22(31(34,35)36)18-26(28)40(30)14-7-9-16-48(44,45)46/h10-12,18-20H,4-9,13-16H2,1-3H3/p+2
InChIKeyYEPDGYMHFFNWNQ-UHFFFAOYSA-P
XLogP6.55
TPSA124.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.69
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methyl-7H-benzimidazol-7-ylium-1-yl]butane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 3035341
4-[5-chloro-2-[3-[6-chloro-1-ethyl-5-fluoro-3-(sulfomethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonic acid
CID 59973633
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
4-[5,6-dichloro-2-[3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-7,7a-dihydrobenzimidazol-1-yl]butane-1-sulfonic acid
CID 78410991
3-[5,6-dibromo-2-[3-[6-chloro-5-ethoxycarbonyl-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]propane-1-sulfonic acid
CID 3681841
[5-chloro-2-[3-[6-chloro-1-ethyl-5-fluoro-3-(sulfomethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]methanesulfonic acid
CID 59887199
3-[5-chloro-2-[3-(5-chloro-6-ethoxycarbonyl-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 4246950
N-[4-[5-chloro-3-ethyl-2-methyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]butyl]ethanesulfonamide bromide
CID 159905687
4-(5,6-dichloro-3-ethyl-2-methylbenzimidazol-1-ium-1-yl)butane-1-sulfonic acid hydroxide
CID 88731629
4-[5-bromo-2-[2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(sulfomethyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-fluorobenzimidazol-1-yl]butane-1-sulfonate;ethane;4-[2-[2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[1-(4-sulfobutyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]butane-1-sulfonate
CID 91338907
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
(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

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methyl-7H-benzimidazol-7-ylium-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methyl-7H-benzimidazol-7-ylium-1-yl]butane-1-sulfonic acid (CID 58892696) is 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methyl-7H-benzimidazol-7-ylium-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methyl-7H-benzimidazol-7-ylium-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methyl-7H-benzimidazol-7-ylium-1-yl]butane-1-sulfonic acid is CCN1C2=CC(Cl)=C(C)[C+]=C2N(CCCCS(=O)(=O)O)C1=CC=Cc1n(CC)c2cc(Cl)c(C(F)(F)F)cc2[n+]1CCCCS(=O)(=O)O.
What is the InChIKey of 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methyl-7H-benzimidazol-7-ylium-1-yl]butane-1-sulfonic acid?
The InChIKey is YEPDGYMHFFNWNQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C31H35Cl2F3N4O6S2/c1-4-37-27-19-23(32)21(3)17-25(27)39(13-6-8-15-47(41,42)43)29(37)11-10-12-30-38(5-2)28-20-24(33)22(31(34,35)36)18-26(28)40(30)14-7-9-16-48(44,45)46/h10-12,18-20H,4-9,13-16H2,1-3H3/p+2.
What are the key properties of 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methyl-7H-benzimidazol-7-ylium-1-yl]butane-1-sulfonic acid?
4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methyl-7H-benzimidazol-7-ylium-1-yl]butane-1-sulfonic acid has a molecular weight of 753.69 g/mol, XLogP of 6.55, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-methyl-7H-benzimidazol-7-ylium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 58892696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).