4-[(5E)-1-benzoyl-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

C51H53N2O16S4+ — CID 86288485

About 4-[(5E)-1-benzoyl-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-benzoyl-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 86288485) has the molecular formula C51H53N2O16S4+ and a molecular weight of 1078.25 g/mol. Its IUPAC name is 4-[(5E)-1-benzoyl-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-benzoyl-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: 86288485
• Molecular Formula: C51H53N2O16S4+
• Molecular Weight: 1078.25 g/mol
• Exact Mass: 1077.23
• IUPAC Name: 4-[(5E)-1-benzoyl-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)c3ccccc3)(C(=O)c3ccc(C(=O)O)cc3)C2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C51H52N2O16S4/c1-49(2)40-29-38(72(64,65)66)18-20-42(40)52(24-8-26-70(58,59)60)44(49)22-12-33-28-34(32-51(31-33,46(54)35-10-6-5-7-11-35)47(55)36-14-16-37(17-15-36)48(56)57)13-23-45-50(3,4)41-30-39(73(67,68)69)19-21-43(41)53(45)25-9-27-71(61,62)63/h5-7,10-23,28-30H,8-9,24-27,31-32H2,1-4H3,(H4-,56,57,58,59,60,61,62,63,64,65,66,67,68,69)/p+1
• InChIKey: OCGVCLXACROYCH-UHFFFAOYSA-O
• XLogP: 7.45
• TPSA: 295.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.25
LogP ≤ 5	7.45
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-benzoyl-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-benzoyl-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 86288485) is 4-[(5E)-1-benzoyl-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-benzoyl-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-benzoyl-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)c3ccccc3)(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-benzoyl-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 OCGVCLXACROYCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H52N2O16S4/c1-49(2)40-29-38(72(64,65)66)18-20-42(40)52(24-8-26-70(58,59)60)44(49)22-12-33-28-34(32-51(31-33,46(54)35-10-6-5-7-11-35)47(55)36-14-16-37(17-15-36)48(56)57)13-23-45-50(3,4)41-30-39(73(67,68)69)19-21-43(41)53(45)25-9-27-71(61,62)63/h5-7,10-23,28-30H,8-9,24-27,31-32H2,1-4H3,(H4-,56,57,58,59,60,61,62,63,64,65,66,67,68,69)/p+1.

What are the key properties of 4-[(5E)-1-benzoyl-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-benzoyl-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 1078.25 g/mol, XLogP of 7.45, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-1-benzoyl-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 86288485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).