lithium 3-[2-[(1Z,3Z,5E)-5-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethenyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate

C32H32ClF6LiN4O6S2 — CID 59937620

IUPAClithium 3-[2-[(1Z,3Z,5E)-5-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethenyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate
SMILESC=C[n+]1c(/C=C\C(C)=C/C=C2\N(CC)c3cc(Cl)c(C(F)(F)F)cc3N2CCCS(=O)(=O)[O-])n(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)ccc21.[Li+]
InChIInChI=1S/C32H33ClF6N4O6S2.Li/c1-4-40-25-11-10-22(31(34,35)36)18-26(25)42(14-6-16-50(44,45)46)29(40)12-8-21(3)9-13-30-41(5-2)28-20-24(33)23(32(37,38)39)19-27(28)43(30)15-7-17-51(47,48)49;/h4,8-13,18-20H,1,5-7,14-17H2,2-3H3,(H-,44,45,46,47,48,49);/q;+1/p-1
InChIKeyUERIBKDREMXNGH-UHFFFAOYSA-M
MW789.15 g/mol
LogP3.74
Rot. Bonds13

About lithium 3-[2-[(1Z,3Z,5E)-5-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethenyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate

lithium 3-[2-[(1Z,3Z,5E)-5-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethenyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate (PubChem CID 59937620) has the molecular formula C32H32ClF6LiN4O6S2 and a molecular weight of 789.15 g/mol. Its IUPAC name is lithium 3-[2-[(1Z,3Z,5E)-5-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethenyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Namelithium 3-[2-[(1Z,3Z,5E)-5-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethenyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate
PubChem CID59937620
Molecular FormulaC32H32ClF6LiN4O6S2
Molecular Weight789.15 g/mol
Exact Mass788.15
IUPAC Namelithium 3-[2-[(1Z,3Z,5E)-5-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethenyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate
SMILESC=C[n+]1c(/C=C\C(C)=C/C=C2\N(CC)c3cc(Cl)c(C(F)(F)F)cc3N2CCCS(=O)(=O)[O-])n(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)ccc21.[Li+]
InChIInChI=1S/C32H33ClF6N4O6S2.Li/c1-4-40-25-11-10-22(31(34,35)36)18-26(25)42(14-6-16-50(44,45)46)29(40)12-8-21(3)9-13-30-41(5-2)28-20-24(33)23(32(37,38)39)19-27(28)43(30)15-7-17-51(47,48)49;/h4,8-13,18-20H,1,5-7,14-17H2,2-3H3,(H-,44,45,46,47,48,49);/q;+1/p-1
InChIKeyUERIBKDREMXNGH-UHFFFAOYSA-M
XLogP3.74
TPSA129.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500789.15
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze lithium 3-[2-[(1Z,3Z,5E)-5-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethenyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium 3-[2-[(1Z,3Z,5E)-5-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethenyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate?
The IUPAC name of lithium 3-[2-[(1Z,3Z,5E)-5-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethenyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate (CID 59937620) is lithium 3-[2-[(1Z,3Z,5E)-5-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethenyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for lithium 3-[2-[(1Z,3Z,5E)-5-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethenyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for lithium 3-[2-[(1Z,3Z,5E)-5-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethenyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate is C=C[n+]1c(/C=C\C(C)=C/C=C2\N(CC)c3cc(Cl)c(C(F)(F)F)cc3N2CCCS(=O)(=O)[O-])n(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)ccc21.[Li+].
What is the InChIKey of lithium 3-[2-[(1Z,3Z,5E)-5-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethenyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate?
The InChIKey is UERIBKDREMXNGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H33ClF6N4O6S2.Li/c1-4-40-25-11-10-22(31(34,35)36)18-26(25)42(14-6-16-50(44,45)46)29(40)12-8-21(3)9-13-30-41(5-2)28-20-24(33)23(32(37,38)39)19-27(28)43(30)15-7-17-51(47,48)49;/h4,8-13,18-20H,1,5-7,14-17H2,2-3H3,(H-,44,45,46,47,48,49);/q;+1/p-1.
What are the key properties of lithium 3-[2-[(1Z,3Z,5E)-5-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethenyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate?
lithium 3-[2-[(1Z,3Z,5E)-5-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethenyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate has a molecular weight of 789.15 g/mol, XLogP of 3.74, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[2-[(1Z,3Z,5E)-5-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethenyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 59937620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).