4-[[2-[(E)-2-[(3E)-5,5-bis(4-bromobenzoyl)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid

C55H60Br2N3O15S4+ — CID 86288265

About 4-[[2-[(E)-2-[(3E)-5,5-bis(4-bromobenzoyl)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid

4-[[2-[(E)-2-[(3E)-5,5-bis(4-bromobenzoyl)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid (PubChem CID 86288265) has the molecular formula C55H60Br2N3O15S4+ and a molecular weight of 1291.17 g/mol. Its IUPAC name is 4-[[2-[(E)-2-[(3E)-5,5-bis(4-bromobenzoyl)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(E)-2-[(3E)-5,5-bis(4-bromobenzoyl)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid
• PubChem CID: 86288265
• Molecular Formula: C55H60Br2N3O15S4+
• Molecular Weight: 1291.17 g/mol
• Exact Mass: 1288.13
• IUPAC Name: 4-[[2-[(E)-2-[(3E)-5,5-bis(4-bromobenzoyl)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid
• SMILES: CN(CCCC(=O)O)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(/C=C/C1=C/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)c3ccc(Br)cc3)(C(=O)c3ccc(Br)cc3)C1)=[N+]2CCCS(=O)(=O)O
• InChI: InChI=1S/C55H59Br2N3O15S4/c1-53(2)44-32-42(78(71,72)58(5)26-6-9-50(61)62)20-22-46(44)59(27-7-29-76(65,66)67)48(53)24-10-36-31-37(35-55(34-36,51(63)38-12-16-40(56)17-13-38)52(64)39-14-18-41(57)19-15-39)11-25-49-54(3,4)45-33-43(79(73,74)75)21-23-47(45)60(49)28-8-30-77(68,69)70/h10-25,31-33H,6-9,26-30,34-35H2,1-5H3,(H3-,61,62,65,66,67,68,69,70,73,74,75)/p+1
• InChIKey: ZQMHOFHJVZMKHI-UHFFFAOYSA-O
• XLogP: 9.51
• TPSA: 278.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.17
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 4-[[2-[(E)-2-[(3E)-5,5-bis(4-bromobenzoyl)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid?

The IUPAC name of 4-[[2-[(E)-2-[(3E)-5,5-bis(4-bromobenzoyl)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid (CID 86288265) is 4-[[2-[(E)-2-[(3E)-5,5-bis(4-bromobenzoyl)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid.

What is the SMILES notation for 4-[[2-[(E)-2-[(3E)-5,5-bis(4-bromobenzoyl)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid?

The canonical SMILES for 4-[[2-[(E)-2-[(3E)-5,5-bis(4-bromobenzoyl)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid is CN(CCCC(=O)O)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(/C=C/C1=C/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)c3ccc(Br)cc3)(C(=O)c3ccc(Br)cc3)C1)=[N+]2CCCS(=O)(=O)O.

What is the InChIKey of 4-[[2-[(E)-2-[(3E)-5,5-bis(4-bromobenzoyl)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid?

The InChIKey is ZQMHOFHJVZMKHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H59Br2N3O15S4/c1-53(2)44-32-42(78(71,72)58(5)26-6-9-50(61)62)20-22-46(44)59(27-7-29-76(65,66)67)48(53)24-10-36-31-37(35-55(34-36,51(63)38-12-16-40(56)17-13-38)52(64)39-14-18-41(57)19-15-39)11-25-49-54(3,4)45-33-43(79(73,74)75)21-23-47(45)60(49)28-8-30-77(68,69)70/h10-25,31-33H,6-9,26-30,34-35H2,1-5H3,(H3-,61,62,65,66,67,68,69,70,73,74,75)/p+1.

What are the key properties of 4-[[2-[(E)-2-[(3E)-5,5-bis(4-bromobenzoyl)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid?

4-[[2-[(E)-2-[(3E)-5,5-bis(4-bromobenzoyl)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid has a molecular weight of 1291.17 g/mol, XLogP of 9.51, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(E)-2-[(3E)-5,5-bis(4-bromobenzoyl)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-yl]sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 86288265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).