3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;3-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]butane-2-sulfonate

C77H78Cl5F6N8O20S8-3 — CID 54735723

About 3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;3-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]butane-2-sulfonate

3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;3-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]butane-2-sulfonate (PubChem CID 54735723) has the molecular formula C77H78Cl5F6N8O20S8-3 and a molecular weight of 1983.30 g/mol. Its IUPAC name is 3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;3-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]butane-2-sulfonate.

Molecular Properties

• Compound Name: 3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;3-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
• PubChem CID: 54735723
• Molecular Formula: C77H78Cl5F6N8O20S8-3
• Molecular Weight: 1983.30 g/mol
• Exact Mass: 1979.15
• IUPAC Name: 3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;3-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
• SMILES: CCC(=Cc1oc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-])C=C1Oc2ccc(C)cc2N1CCC(C)S(=O)(=O)[O-].CCN1/C(=C\C=C\c2n(CC)c3cc(Cl)c(C(F)(F)F)cc3[n+]2CCCS(=O)(=O)[O-])N(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)c(Cl)cc21.O=S(=O)([O-])CCCN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21
• InChI: InChI=1S/C29H30Cl2F6N4O6S2.C27H31ClN2O8S2.C21H20Cl2N2O6S4/c1-3-38-24-16-20(30)18(28(32,33)34)14-22(24)40(10-6-12-48(42,43)44)26(38)8-5-9-27-39(4-2)25-17-21(31)19(29(35,36)37)15-23(25)41(27)11-7-13-49(45,46)47;1-4-20(15-26-29(11-5-13-39(31,32)33)23-17-21(28)7-9-25(23)38-26)16-27-30(12-10-19(3)40(34,35)36)22-14-18(2)6-8-24(22)37-27;22-14-3-5-18-16(11-14)24(7-1-9-34(26,27)28)20(32-18)13-21-25(8-2-10-35(29,30)31)17-12-15(23)4-6-19(17)33-21/h5,8-9,14-17H,3-4,6-7,10-13H2,1-2H3,(H-,42,43,44,45,46,47);6-9,14-17,19H,4-5,10-13H2,1-3H3,(H-,31,32,33,34,35,36);3-6,11-13H,1-2,7-10H2,(H-,26,27,28,29,30,31)/p-3
• InChIKey: GRGZDWKMRDYDPA-UHFFFAOYSA-K
• XLogP: 15.12
• TPSA: 395.10 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1983.30
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;3-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]butane-2-sulfonate?

The IUPAC name of 3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;3-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]butane-2-sulfonate (CID 54735723) is 3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;3-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]butane-2-sulfonate.

What is the SMILES notation for 3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;3-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]butane-2-sulfonate?

The canonical SMILES for 3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;3-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]butane-2-sulfonate is CCC(=Cc1oc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-])C=C1Oc2ccc(C)cc2N1CCC(C)S(=O)(=O)[O-].CCN1/C(=C\C=C\c2n(CC)c3cc(Cl)c(C(F)(F)F)cc3[n+]2CCCS(=O)(=O)[O-])N(CCCS(=O)(=O)[O-])c2cc(C(F)(F)F)c(Cl)cc21.O=S(=O)([O-])CCCN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21.

What is the InChIKey of 3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;3-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]butane-2-sulfonate?

The InChIKey is GRGZDWKMRDYDPA-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H30Cl2F6N4O6S2.C27H31ClN2O8S2.C21H20Cl2N2O6S4/c1-3-38-24-16-20(30)18(28(32,33)34)14-22(24)40(10-6-12-48(42,43)44)26(38)8-5-9-27-39(4-2)25-17-21(31)19(29(35,36)37)15-23(25)41(27)11-7-13-49(45,46)47;1-4-20(15-26-29(11-5-13-39(31,32)33)23-17-21(28)7-9-25(23)38-26)16-27-30(12-10-19(3)40(34,35)36)22-14-18(2)6-8-24(22)37-27;22-14-3-5-18-16(11-14)24(7-1-9-34(26,27)28)20(32-18)13-21-25(8-2-10-35(29,30)31)17-12-15(23)4-6-19(17)33-21/h5,8-9,14-17H,3-4,6-7,10-13H2,1-2H3,(H-,42,43,44,45,46,47);6-9,14-17,19H,4-5,10-13H2,1-3H3,(H-,31,32,33,34,35,36);3-6,11-13H,1-2,7-10H2,(H-,26,27,28,29,30,31)/p-3.

What are the key properties of 3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;3-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]butane-2-sulfonate?

3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;3-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]butane-2-sulfonate has a molecular weight of 1983.30 g/mol, XLogP of 15.12, 32 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-5-chloro-2-[(E)-3-[6-chloro-1-ethyl-3-(3-sulfonatopropyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate;3-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-methyl-1,3-benzoxazol-3-yl]butane-2-sulfonate is sourced from PubChem (CID 54735723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).