4-[(5E)-1-(4-bromobenzoyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid

C51H52BrN2O16S4+ — CID 86288568

About 4-[(5E)-1-(4-bromobenzoyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid

4-[(5E)-1-(4-bromobenzoyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid (PubChem CID 86288568) has the molecular formula C51H52BrN2O16S4+ and a molecular weight of 1157.15 g/mol. Its IUPAC name is 4-[(5E)-1-(4-bromobenzoyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(5E)-1-(4-bromobenzoyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid
• PubChem CID: 86288568
• Molecular Formula: C51H52BrN2O16S4+
• Molecular Weight: 1157.15 g/mol
• Exact Mass: 1155.14
• IUPAC Name: 4-[(5E)-1-(4-bromobenzoyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid
• SMILES: CC1(C)C(/C=C/C2=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(C(=O)O)cc3)C2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C51H51BrN2O16S4/c1-49(2)40-28-38(73(65,66)67)17-19-42(40)53(23-5-25-71(59,60)61)44(49)21-7-32-27-33(8-22-45-50(3,4)41-29-39(74(68,69)70)18-20-43(41)54(45)24-6-26-72(62,63)64)31-51(30-32,47(56)35-13-15-37(52)16-14-35)46(55)34-9-11-36(12-10-34)48(57)58/h7-22,27-29H,5-6,23-26,30-31H2,1-4H3,(H4-,57,58,59,60,61,62,63,64,65,66,67,68,69,70)/p+1
• InChIKey: WMPCBXKOKACPKS-UHFFFAOYSA-O
• XLogP: 8.21
• TPSA: 295.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.15
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	5
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-[(5E)-1-(4-bromobenzoyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid?

The IUPAC name of 4-[(5E)-1-(4-bromobenzoyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid (CID 86288568) is 4-[(5E)-1-(4-bromobenzoyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid.

What is the SMILES notation for 4-[(5E)-1-(4-bromobenzoyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid?

The canonical SMILES for 4-[(5E)-1-(4-bromobenzoyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid is CC1(C)C(/C=C/C2=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(C(=O)O)cc3)C2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 4-[(5E)-1-(4-bromobenzoyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid?

The InChIKey is WMPCBXKOKACPKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H51BrN2O16S4/c1-49(2)40-28-38(73(65,66)67)17-19-42(40)53(23-5-25-71(59,60)61)44(49)21-7-32-27-33(8-22-45-50(3,4)41-29-39(74(68,69)70)18-20-43(41)54(45)24-6-26-72(62,63)64)31-51(30-32,47(56)35-13-15-37(52)16-14-35)46(55)34-9-11-36(12-10-34)48(57)58/h7-22,27-29H,5-6,23-26,30-31H2,1-4H3,(H4-,57,58,59,60,61,62,63,64,65,66,67,68,69,70)/p+1.

What are the key properties of 4-[(5E)-1-(4-bromobenzoyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid?

4-[(5E)-1-(4-bromobenzoyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid has a molecular weight of 1157.15 g/mol, XLogP of 8.21, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-1-(4-bromobenzoyl)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohex-3-ene-1-carbonyl]benzoic acid is sourced from PubChem (CID 86288568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).