3-[5-chloro-2-[(E,3E)-3-[1-(2-cyanoethyl)-3-(2-methoxyethyl)-5-morpholin-4-yloxysulfinyl-6-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;4-[5-chloro-2-[3-[1-ethyl-3-methyl-5-(methylsulfamoyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-hydroxyethyl)-6-(trifluoromethyl)benzimidazol-1-yl]butane-2-sulfonate;3-[(2Z)-2-[(E)-3-[5-chloro-3-methyl-1-(2-phenylethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-6-morpholin-4-yloxysulfinylbenzimidazol-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-morpholin-4-yloxysulfinylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;3-[3-[2-(2-hydroxyethoxy)ethyl]-6-morpholin-4-yloxysulfinyl-2-[3-[1,5,6-trimethyl-3-(3-oxobutyl)benzimidazol-2-ylidene]prop-1-enyl]benzimidazol-3-ium-1-yl]propane-1-sulfonate

C161H191Cl3F12N26O35S10 — CID 54077367

About 3-[5-chloro-2-[(E,3E)-3-[1-(2-cyanoethyl)-3-(2-methoxyethyl)-5-morpholin-4-yloxysulfinyl-6-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;4-[5-chloro-2-[3-[1-ethyl-3-methyl-5-(methylsulfamoyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-hydroxyethyl)-6-(trifluoromethyl)benzimidazol-1-yl]butane-2-sulfonate;3-[(2Z)-2-[(E)-3-[5-chloro-3-methyl-1-(2-phenylethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-6-morpholin-4-yloxysulfinylbenzimidazol-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-morpholin-4-yloxysulfinylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;3-[3-[2-(2-hydroxyethoxy)ethyl]-6-morpholin-4-yloxysulfinyl-2-[3-[1,5,6-trimethyl-3-(3-oxobutyl)benzimidazol-2-ylidene]prop-1-enyl]benzimidazol-3-ium-1-yl]propane-1-sulfonate

3-[5-chloro-2-[(E,3E)-3-[1-(2-cyanoethyl)-3-(2-methoxyethyl)-5-morpholin-4-yloxysulfinyl-6-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;4-[5-chloro-2-[3-[1-ethyl-3-methyl-5-(methylsulfamoyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-hydroxyethyl)-6-(trifluoromethyl)benzimidazol-1-yl]butane-2-sulfonate;3-[(2Z)-2-[(E)-3-[5-chloro-3-methyl-1-(2-phenylethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-6-morpholin-4-yloxysulfinylbenzimidazol-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-morpholin-4-yloxysulfinylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;3-[3-[2-(2-hydroxyethoxy)ethyl]-6-morpholin-4-yloxysulfinyl-2-[3-[1,5,6-trimethyl-3-(3-oxobutyl)benzimidazol-2-ylidene]prop-1-enyl]benzimidazol-3-ium-1-yl]propane-1-sulfonate (PubChem CID 54077367) has the molecular formula C161H191Cl3F12N26O35S10 and a molecular weight of 3705.45 g/mol. Its IUPAC name is 3-[5-chloro-2-[(E,3E)-3-[1-(2-cyanoethyl)-3-(2-methoxyethyl)-5-morpholin-4-yloxysulfinyl-6-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;4-[5-chloro-2-[3-[1-ethyl-3-methyl-5-(methylsulfamoyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-hydroxyethyl)-6-(trifluoromethyl)benzimidazol-1-yl]butane-2-sulfonate;3-[(2Z)-2-[(E)-3-[5-chloro-3-methyl-1-(2-phenylethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-6-morpholin-4-yloxysulfinylbenzimidazol-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-morpholin-4-yloxysulfinylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;3-[3-[2-(2-hydroxyethoxy)ethyl]-6-morpholin-4-yloxysulfinyl-2-[3-[1,5,6-trimethyl-3-(3-oxobutyl)benzimidazol-2-ylidene]prop-1-enyl]benzimidazol-3-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[(E,3E)-3-[1-(2-cyanoethyl)-3-(2-methoxyethyl)-5-morpholin-4-yloxysulfinyl-6-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;4-[5-chloro-2-[3-[1-ethyl-3-methyl-5-(methylsulfamoyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-hydroxyethyl)-6-(trifluoromethyl)benzimidazol-1-yl]butane-2-sulfonate;3-[(2Z)-2-[(E)-3-[5-chloro-3-methyl-1-(2-phenylethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-6-morpholin-4-yloxysulfinylbenzimidazol-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-morpholin-4-yloxysulfinylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;3-[3-[2-(2-hydroxyethoxy)ethyl]-6-morpholin-4-yloxysulfinyl-2-[3-[1,5,6-trimethyl-3-(3-oxobutyl)benzimidazol-2-ylidene]prop-1-enyl]benzimidazol-3-ium-1-yl]propane-1-sulfonate
• PubChem CID: 54077367
• Molecular Formula: C161H191Cl3F12N26O35S10
• Molecular Weight: 3705.45 g/mol
• Exact Mass: 3701.00
• IUPAC Name: 3-[5-chloro-2-[(E,3E)-3-[1-(2-cyanoethyl)-3-(2-methoxyethyl)-5-morpholin-4-yloxysulfinyl-6-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;4-[5-chloro-2-[3-[1-ethyl-3-methyl-5-(methylsulfamoyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-hydroxyethyl)-6-(trifluoromethyl)benzimidazol-1-yl]butane-2-sulfonate;3-[(2Z)-2-[(E)-3-[5-chloro-3-methyl-1-(2-phenylethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-6-morpholin-4-yloxysulfinylbenzimidazol-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-morpholin-4-yloxysulfinylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;3-[3-[2-(2-hydroxyethoxy)ethyl]-6-morpholin-4-yloxysulfinyl-2-[3-[1,5,6-trimethyl-3-(3-oxobutyl)benzimidazol-2-ylidene]prop-1-enyl]benzimidazol-3-ium-1-yl]propane-1-sulfonate
• SMILES: CC(=O)CCN1C(=CC=Cc2n(CCCS(=O)(=O)[O-])c3cc(S(=O)ON4CCOCC4)ccc3[n+]2CCOCCO)N(C)c2cc(C)c(C)cc21.CCN1/C(=C/C=C/c2n(CCCS(=O)(=O)[O-])c3cc(C(F)(F)F)ccc3[n+]2C)N(C)c2ccc(S(=O)ON3CCOCC3)cc21.CC[n+]1c(C=CC=C2N(CCO)c3cc(Cl)c(C(F)(F)F)cc3N2CCC(C)S(=O)(=O)[O-])n(C)c2cc(S(=O)(=O)NC)ccc21.COCCN1/C(=C/C=C/c2n(CCCS(=O)(=O)[O-])c3cc(C(F)(F)F)c(Cl)cc3[n+]2C)N(CCC#N)c2cc(C(F)(F)F)c(S(=O)ON3CCOCC3)cc21.COCCN1/C(=C\C=C\c2n(C)c3cc(Cl)ccc3[n+]2CCc2ccccc2)N(CCCS(=O)(=O)[O-])c2cc(S(=O)ON3CCOCC3)ccc21
• InChI: InChI=1S/C36H42ClN5O7S2.C35H47N5O9S2.C33H35ClF6N6O7S2.C29H34F3N5O6S2.C28H33ClF3N5O6S2/c1-38-33-26-29(37)12-14-31(33)41(18-16-28-8-4-3-5-9-28)35(38)10-6-11-36-40(17-7-25-51(44,45)46)34-27-30(13-15-32(34)42(36)21-22-47-2)50(43)49-39-19-23-48-24-20-39;1-26-23-31-32(24-27(26)2)39(13-11-28(3)42)34(36(31)4)7-5-8-35-38(12-6-22-51(44,45)46)33-25-29(50(43)49-37-14-18-47-19-15-37)9-10-30(33)40(35)16-20-48-21-17-41;1-42-25-20-24(34)22(32(35,36)37)18-26(25)44(10-5-17-55(48,49)50)30(42)6-3-7-31-45(9-4-8-41)27-19-23(33(38,39)40)29(21-28(27)46(31)13-14-51-2)54(47)53-43-11-15-52-16-12-43;1-4-36-26-20-22(44(38)43-35-14-16-42-17-15-35)10-12-24(26)33(2)27(36)7-5-8-28-34(3)23-11-9-21(29(30,31)32)19-25(23)37(28)13-6-18-45(39,40)41;1-5-35-22-10-9-19(44(39,40)33-3)15-23(22)34(4)26(35)7-6-8-27-36(12-11-18(2)45(41,42)43)24-16-20(28(30,31)32)21(29)17-25(24)37(27)13-14-38/h3-6,8-15,26-27H,7,16-25H2,1-2H3;5,7-10,23-25,41H,6,11-22H2,1-4H3;3,6-7,18-21H,4-5,9-17H2,1-2H3;5,7-12,19-20H,4,6,13-18H2,1-3H3;6-10,15-18,33,38H,5,11-14H2,1-4H3
• InChIKey: SPWRYCPUWXHCRS-UHFFFAOYSA-N
• XLogP: 19.20
• TPSA: 672.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 55
• Rotatable Bonds: 67
• Heavy Atoms: 247
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3705.45
LogP ≤ 5	19.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	55

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[(E,3E)-3-[1-(2-cyanoethyl)-3-(2-methoxyethyl)-5-morpholin-4-yloxysulfinyl-6-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;4-[5-chloro-2-[3-[1-ethyl-3-methyl-5-(methylsulfamoyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-hydroxyethyl)-6-(trifluoromethyl)benzimidazol-1-yl]butane-2-sulfonate;3-[(2Z)-2-[(E)-3-[5-chloro-3-methyl-1-(2-phenylethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-6-morpholin-4-yloxysulfinylbenzimidazol-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-morpholin-4-yloxysulfinylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;3-[3-[2-(2-hydroxyethoxy)ethyl]-6-morpholin-4-yloxysulfinyl-2-[3-[1,5,6-trimethyl-3-(3-oxobutyl)benzimidazol-2-ylidene]prop-1-enyl]benzimidazol-3-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-chloro-2-[(E,3E)-3-[1-(2-cyanoethyl)-3-(2-methoxyethyl)-5-morpholin-4-yloxysulfinyl-6-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;4-[5-chloro-2-[3-[1-ethyl-3-methyl-5-(methylsulfamoyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-hydroxyethyl)-6-(trifluoromethyl)benzimidazol-1-yl]butane-2-sulfonate;3-[(2Z)-2-[(E)-3-[5-chloro-3-methyl-1-(2-phenylethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-6-morpholin-4-yloxysulfinylbenzimidazol-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-morpholin-4-yloxysulfinylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;3-[3-[2-(2-hydroxyethoxy)ethyl]-6-morpholin-4-yloxysulfinyl-2-[3-[1,5,6-trimethyl-3-(3-oxobutyl)benzimidazol-2-ylidene]prop-1-enyl]benzimidazol-3-ium-1-yl]propane-1-sulfonate (CID 54077367) is 3-[5-chloro-2-[(E,3E)-3-[1-(2-cyanoethyl)-3-(2-methoxyethyl)-5-morpholin-4-yloxysulfinyl-6-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;4-[5-chloro-2-[3-[1-ethyl-3-methyl-5-(methylsulfamoyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-hydroxyethyl)-6-(trifluoromethyl)benzimidazol-1-yl]butane-2-sulfonate;3-[(2Z)-2-[(E)-3-[5-chloro-3-methyl-1-(2-phenylethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-6-morpholin-4-yloxysulfinylbenzimidazol-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-morpholin-4-yloxysulfinylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;3-[3-[2-(2-hydroxyethoxy)ethyl]-6-morpholin-4-yloxysulfinyl-2-[3-[1,5,6-trimethyl-3-(3-oxobutyl)benzimidazol-2-ylidene]prop-1-enyl]benzimidazol-3-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-chloro-2-[(E,3E)-3-[1-(2-cyanoethyl)-3-(2-methoxyethyl)-5-morpholin-4-yloxysulfinyl-6-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;4-[5-chloro-2-[3-[1-ethyl-3-methyl-5-(methylsulfamoyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-hydroxyethyl)-6-(trifluoromethyl)benzimidazol-1-yl]butane-2-sulfonate;3-[(2Z)-2-[(E)-3-[5-chloro-3-methyl-1-(2-phenylethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-6-morpholin-4-yloxysulfinylbenzimidazol-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-morpholin-4-yloxysulfinylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;3-[3-[2-(2-hydroxyethoxy)ethyl]-6-morpholin-4-yloxysulfinyl-2-[3-[1,5,6-trimethyl-3-(3-oxobutyl)benzimidazol-2-ylidene]prop-1-enyl]benzimidazol-3-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-chloro-2-[(E,3E)-3-[1-(2-cyanoethyl)-3-(2-methoxyethyl)-5-morpholin-4-yloxysulfinyl-6-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;4-[5-chloro-2-[3-[1-ethyl-3-methyl-5-(methylsulfamoyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-hydroxyethyl)-6-(trifluoromethyl)benzimidazol-1-yl]butane-2-sulfonate;3-[(2Z)-2-[(E)-3-[5-chloro-3-methyl-1-(2-phenylethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-6-morpholin-4-yloxysulfinylbenzimidazol-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-morpholin-4-yloxysulfinylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;3-[3-[2-(2-hydroxyethoxy)ethyl]-6-morpholin-4-yloxysulfinyl-2-[3-[1,5,6-trimethyl-3-(3-oxobutyl)benzimidazol-2-ylidene]prop-1-enyl]benzimidazol-3-ium-1-yl]propane-1-sulfonate is CC(=O)CCN1C(=CC=Cc2n(CCCS(=O)(=O)[O-])c3cc(S(=O)ON4CCOCC4)ccc3[n+]2CCOCCO)N(C)c2cc(C)c(C)cc21.CCN1/C(=C/C=C/c2n(CCCS(=O)(=O)[O-])c3cc(C(F)(F)F)ccc3[n+]2C)N(C)c2ccc(S(=O)ON3CCOCC3)cc21.CC[n+]1c(C=CC=C2N(CCO)c3cc(Cl)c(C(F)(F)F)cc3N2CCC(C)S(=O)(=O)[O-])n(C)c2cc(S(=O)(=O)NC)ccc21.COCCN1/C(=C/C=C/c2n(CCCS(=O)(=O)[O-])c3cc(C(F)(F)F)c(Cl)cc3[n+]2C)N(CCC#N)c2cc(C(F)(F)F)c(S(=O)ON3CCOCC3)cc21.COCCN1/C(=C\C=C\c2n(C)c3cc(Cl)ccc3[n+]2CCc2ccccc2)N(CCCS(=O)(=O)[O-])c2cc(S(=O)ON3CCOCC3)ccc21.

What is the InChIKey of 3-[5-chloro-2-[(E,3E)-3-[1-(2-cyanoethyl)-3-(2-methoxyethyl)-5-morpholin-4-yloxysulfinyl-6-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;4-[5-chloro-2-[3-[1-ethyl-3-methyl-5-(methylsulfamoyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-hydroxyethyl)-6-(trifluoromethyl)benzimidazol-1-yl]butane-2-sulfonate;3-[(2Z)-2-[(E)-3-[5-chloro-3-methyl-1-(2-phenylethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-6-morpholin-4-yloxysulfinylbenzimidazol-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-morpholin-4-yloxysulfinylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;3-[3-[2-(2-hydroxyethoxy)ethyl]-6-morpholin-4-yloxysulfinyl-2-[3-[1,5,6-trimethyl-3-(3-oxobutyl)benzimidazol-2-ylidene]prop-1-enyl]benzimidazol-3-ium-1-yl]propane-1-sulfonate?

The InChIKey is SPWRYCPUWXHCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN5O7S2.C35H47N5O9S2.C33H35ClF6N6O7S2.C29H34F3N5O6S2.C28H33ClF3N5O6S2/c1-38-33-26-29(37)12-14-31(33)41(18-16-28-8-4-3-5-9-28)35(38)10-6-11-36-40(17-7-25-51(44,45)46)34-27-30(13-15-32(34)42(36)21-22-47-2)50(43)49-39-19-23-48-24-20-39;1-26-23-31-32(24-27(26)2)39(13-11-28(3)42)34(36(31)4)7-5-8-35-38(12-6-22-51(44,45)46)33-25-29(50(43)49-37-14-18-47-19-15-37)9-10-30(33)40(35)16-20-48-21-17-41;1-42-25-20-24(34)22(32(35,36)37)18-26(25)44(10-5-17-55(48,49)50)30(42)6-3-7-31-45(9-4-8-41)27-19-23(33(38,39)40)29(21-28(27)46(31)13-14-51-2)54(47)53-43-11-15-52-16-12-43;1-4-36-26-20-22(44(38)43-35-14-16-42-17-15-35)10-12-24(26)33(2)27(36)7-5-8-28-34(3)23-11-9-21(29(30,31)32)19-25(23)37(28)13-6-18-45(39,40)41;1-5-35-22-10-9-19(44(39,40)33-3)15-23(22)34(4)26(35)7-6-8-27-36(12-11-18(2)45(41,42)43)24-16-20(28(30,31)32)21(29)17-25(24)37(27)13-14-38/h3-6,8-15,26-27H,7,16-25H2,1-2H3;5,7-10,23-25,41H,6,11-22H2,1-4H3;3,6-7,18-21H,4-5,9-17H2,1-2H3;5,7-12,19-20H,4,6,13-18H2,1-3H3;6-10,15-18,33,38H,5,11-14H2,1-4H3.

What are the key properties of 3-[5-chloro-2-[(E,3E)-3-[1-(2-cyanoethyl)-3-(2-methoxyethyl)-5-morpholin-4-yloxysulfinyl-6-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;4-[5-chloro-2-[3-[1-ethyl-3-methyl-5-(methylsulfamoyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-hydroxyethyl)-6-(trifluoromethyl)benzimidazol-1-yl]butane-2-sulfonate;3-[(2Z)-2-[(E)-3-[5-chloro-3-methyl-1-(2-phenylethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-6-morpholin-4-yloxysulfinylbenzimidazol-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-morpholin-4-yloxysulfinylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;3-[3-[2-(2-hydroxyethoxy)ethyl]-6-morpholin-4-yloxysulfinyl-2-[3-[1,5,6-trimethyl-3-(3-oxobutyl)benzimidazol-2-ylidene]prop-1-enyl]benzimidazol-3-ium-1-yl]propane-1-sulfonate?

3-[5-chloro-2-[(E,3E)-3-[1-(2-cyanoethyl)-3-(2-methoxyethyl)-5-morpholin-4-yloxysulfinyl-6-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;4-[5-chloro-2-[3-[1-ethyl-3-methyl-5-(methylsulfamoyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-hydroxyethyl)-6-(trifluoromethyl)benzimidazol-1-yl]butane-2-sulfonate;3-[(2Z)-2-[(E)-3-[5-chloro-3-methyl-1-(2-phenylethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-6-morpholin-4-yloxysulfinylbenzimidazol-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-morpholin-4-yloxysulfinylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;3-[3-[2-(2-hydroxyethoxy)ethyl]-6-morpholin-4-yloxysulfinyl-2-[3-[1,5,6-trimethyl-3-(3-oxobutyl)benzimidazol-2-ylidene]prop-1-enyl]benzimidazol-3-ium-1-yl]propane-1-sulfonate has a molecular weight of 3705.45 g/mol, XLogP of 19.20, 67 rotatable bonds, 3 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[(E,3E)-3-[1-(2-cyanoethyl)-3-(2-methoxyethyl)-5-morpholin-4-yloxysulfinyl-6-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;4-[5-chloro-2-[3-[1-ethyl-3-methyl-5-(methylsulfamoyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-hydroxyethyl)-6-(trifluoromethyl)benzimidazol-1-yl]butane-2-sulfonate;3-[(2Z)-2-[(E)-3-[5-chloro-3-methyl-1-(2-phenylethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2-methoxyethyl)-6-morpholin-4-yloxysulfinylbenzimidazol-1-yl]propane-1-sulfonate;3-[2-[(E,3E)-3-(3-ethyl-1-methyl-5-morpholin-4-yloxysulfinylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate;3-[3-[2-(2-hydroxyethoxy)ethyl]-6-morpholin-4-yloxysulfinyl-2-[3-[1,5,6-trimethyl-3-(3-oxobutyl)benzimidazol-2-ylidene]prop-1-enyl]benzimidazol-3-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 54077367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).