[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

C24H23Cl2F4N4O6S2+ — CID 59887199

IUPAC[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
SMILESCCN1C(=CC=Cc2n(CC)c3cc(Cl)c(F)cc3[n+]2CS(=O)(=O)O)N(CS(=O)(=O)O)c2cc(C(F)(F)F)c(Cl)cc21
InChIInChI=1S/C24H22Cl2F4N4O6S2/c1-3-31-19-9-15(25)14(24(28,29)30)8-18(19)33(12-41(35,36)37)22(31)6-5-7-23-32(4-2)20-10-16(26)17(27)11-21(20)34(23)13-42(38,39)40/h5-11H,3-4,12-13H2,1-2H3,(H-,35,36,37,38,39,40)/p+1
InChIKeyQUIGVPYIIYGMKH-UHFFFAOYSA-O
MW674.50 g/mol
LogP5.31
Rot. Bonds8

About [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

[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 (PubChem CID 59887199) has the molecular formula C24H23Cl2F4N4O6S2+ and a molecular weight of 674.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59887199
Molecular FormulaC24H23Cl2F4N4O6S2+
Molecular Weight674.50 g/mol
Exact Mass673.04
IUPAC Name[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
SMILESCCN1C(=CC=Cc2n(CC)c3cc(Cl)c(F)cc3[n+]2CS(=O)(=O)O)N(CS(=O)(=O)O)c2cc(C(F)(F)F)c(Cl)cc21
InChIInChI=1S/C24H22Cl2F4N4O6S2/c1-3-31-19-9-15(25)14(24(28,29)30)8-18(19)33(12-41(35,36)37)22(31)6-5-7-23-32(4-2)20-10-16(26)17(27)11-21(20)34(23)13-42(38,39)40/h5-11H,3-4,12-13H2,1-2H3,(H-,35,36,37,38,39,40)/p+1
InChIKeyQUIGVPYIIYGMKH-UHFFFAOYSA-O
XLogP5.31
TPSA124.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.50
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(F)cc3[n+]2CS(=O)(=O)O)N(CS(=O)(=O)O)c2cc(C(F)(F)F)c(Cl)cc21.
What is the InChIKey of [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?
The InChIKey is QUIGVPYIIYGMKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22Cl2F4N4O6S2/c1-3-31-19-9-15(25)14(24(28,29)30)8-18(19)33(12-41(35,36)37)22(31)6-5-7-23-32(4-2)20-10-16(26)17(27)11-21(20)34(23)13-42(38,39)40/h5-11H,3-4,12-13H2,1-2H3,(H-,35,36,37,38,39,40)/p+1.
What are the key properties of [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?
[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 has a molecular weight of 674.50 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59887199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).