6-[[(5E)-3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid

C46H61N4O13S3+ — CID 86288068

About 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid

6-[[(5E)-3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid (PubChem CID 86288068) has the molecular formula C46H61N4O13S3+ and a molecular weight of 974.21 g/mol. Its IUPAC name is 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
• PubChem CID: 86288068
• Molecular Formula: C46H61N4O13S3+
• Molecular Weight: 974.21 g/mol
• Exact Mass: 973.34
• IUPAC Name: 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
• SMILES: CC1(C)C(/C=C/C2=C/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)NCCS(=O)(=O)O)C2)=[N+](CCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C46H60N4O13S3/c1-44(2)35-14-7-9-16-37(35)49(25-12-27-64(55,56)57)39(44)21-19-33-30-34(20-22-40-45(3,4)36-15-8-10-17-38(36)50(40)26-13-28-65(58,59)60)32-46(31-33,43(54)48-24-29-66(61,62)63)42(53)47-23-11-5-6-18-41(51)52/h7-10,14-17,19-22,30H,5-6,11-13,18,23-29,31-32H2,1-4H3,(H5-,47,48,51,52,53,54,55,56,57,58,59,60,61,62,63)/p+1
• InChIKey: DVKBSHPKYRKNHX-UHFFFAOYSA-O
• XLogP: 5.25
• TPSA: 264.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.21
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid (CID 86288068) is 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid is CC1(C)C(/C=C/C2=C/C(=C/C=C3/N(CCCS(=O)(=O)O)c4ccccc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)NCCS(=O)(=O)O)C2)=[N+](CCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

The InChIKey is DVKBSHPKYRKNHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H60N4O13S3/c1-44(2)35-14-7-9-16-37(35)49(25-12-27-64(55,56)57)39(44)21-19-33-30-34(20-22-40-45(3,4)36-15-8-10-17-38(36)50(40)26-13-28-65(58,59)60)32-46(31-33,43(54)48-24-29-66(61,62)63)42(53)47-23-11-5-6-18-41(51)52/h7-10,14-17,19-22,30H,5-6,11-13,18,23-29,31-32H2,1-4H3,(H5-,47,48,51,52,53,54,55,56,57,58,59,60,61,62,63)/p+1.

What are the key properties of 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

6-[[(5E)-3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid has a molecular weight of 974.21 g/mol, XLogP of 5.25, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(2E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 86288068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).