(2E)-2-[(E)-3-[1-[6-[[7-[4-chloro-3-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]anilino]-7-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C58H64Cl3N6O10S2+ — CID 122705985

About (2E)-2-[(E)-3-[1-[6-[[7-[4-chloro-3-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]anilino]-7-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

(2E)-2-[(E)-3-[1-[6-[[7-[4-chloro-3-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]anilino]-7-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 122705985) has the molecular formula C58H64Cl3N6O10S2+ and a molecular weight of 1175.67 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1-[6-[[7-[4-chloro-3-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]anilino]-7-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[1-[6-[[7-[4-chloro-3-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]anilino]-7-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 122705985
• Molecular Formula: C58H64Cl3N6O10S2+
• Molecular Weight: 1175.67 g/mol
• Exact Mass: 1173.32
• IUPAC Name: (2E)-2-[(E)-3-[1-[6-[[7-[4-chloro-3-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]anilino]-7-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCC(=O)Nc3ccc(Cl)c(C(=O)Nc4ccc(NC(=O)c5cc(Cl)ccc5Cl)cc4)c3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C58H63Cl3N6O10S2/c1-6-66-49-29-25-41(78(72,73)74)35-45(49)57(2,3)51(66)15-14-16-52-58(4,5)46-36-42(79(75,76)77)26-30-50(46)67(52)32-13-9-11-17-53(68)62-31-12-8-7-10-18-54(69)63-40-24-28-48(61)44(34-40)56(71)65-39-22-20-38(21-23-39)64-55(70)43-33-37(59)19-27-47(43)60/h14-16,19-30,33-36H,6-13,17-18,31-32H2,1-5H3,(H5-,62,63,64,65,68,69,70,71,72,73,74,75,76,77)/p+1
• InChIKey: KBLRMHCNXCHIQG-UHFFFAOYSA-O
• XLogP: 12.54
• TPSA: 231.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.67
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 (2E)-2-[(E)-3-[1-[6-[[7-[4-chloro-3-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]anilino]-7-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(E)-3-[1-[6-[[7-[4-chloro-3-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]anilino]-7-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 122705985) is (2E)-2-[(E)-3-[1-[6-[[7-[4-chloro-3-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]anilino]-7-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(E)-3-[1-[6-[[7-[4-chloro-3-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]anilino]-7-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(E)-3-[1-[6-[[7-[4-chloro-3-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]anilino]-7-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCC(=O)Nc3ccc(Cl)c(C(=O)Nc4ccc(NC(=O)c5cc(Cl)ccc5Cl)cc4)c3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-2-[(E)-3-[1-[6-[[7-[4-chloro-3-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]anilino]-7-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is KBLRMHCNXCHIQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H63Cl3N6O10S2/c1-6-66-49-29-25-41(78(72,73)74)35-45(49)57(2,3)51(66)15-14-16-52-58(4,5)46-36-42(79(75,76)77)26-30-50(46)67(52)32-13-9-11-17-53(68)62-31-12-8-7-10-18-54(69)63-40-24-28-48(61)44(34-40)56(71)65-39-22-20-38(21-23-39)64-55(70)43-33-37(59)19-27-47(43)60/h14-16,19-30,33-36H,6-13,17-18,31-32H2,1-5H3,(H5-,62,63,64,65,68,69,70,71,72,73,74,75,76,77)/p+1.

What are the key properties of (2E)-2-[(E)-3-[1-[6-[[7-[4-chloro-3-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]anilino]-7-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

(2E)-2-[(E)-3-[1-[6-[[7-[4-chloro-3-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]anilino]-7-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 1175.67 g/mol, XLogP of 12.54, 23 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[1-[6-[[7-[4-chloro-3-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]anilino]-7-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 122705985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).