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

C45H55F3N3O16S4+ — CID 123977314

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

6-[[3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid (PubChem CID 123977314) has the molecular formula C45H55F3N3O16S4+ and a molecular weight of 1079.20 g/mol. Its IUPAC name is 6-[[3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
• PubChem CID: 123977314
• Molecular Formula: C45H55F3N3O16S4+
• Molecular Weight: 1079.20 g/mol
• Exact Mass: 1078.24
• IUPAC Name: 6-[[3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
• SMILES: CC1(C)C(=CC=C2C=C(C=CC3=[N+](CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)C(F)(F)F)C2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C45H54F3N3O16S4/c1-42(2)33-25-31(70(62,63)64)13-15-35(33)50(20-8-22-68(56,57)58)37(42)17-11-29-24-30(28-44(27-29,40(54)45(46,47)48)41(55)49-19-7-5-6-10-39(52)53)12-18-38-43(3,4)34-26-32(71(65,66)67)14-16-36(34)51(38)21-9-23-69(59,60)61/h11-18,24-26H,5-10,19-23,27-28H2,1-4H3,(H5-,49,52,53,55,56,57,58,59,60,61,62,63,64,65,66,67)/p+1
• InChIKey: KIEAWDHOWRKFQQ-UHFFFAOYSA-O
• XLogP: 5.88
• TPSA: 307.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1079.20
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 6-[[3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid (CID 123977314) is 6-[[3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid.

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

The canonical SMILES for 6-[[3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid is CC1(C)C(=CC=C2C=C(C=CC3=[N+](CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)C(F)(F)F)C2)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

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

The InChIKey is KIEAWDHOWRKFQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H54F3N3O16S4/c1-42(2)33-25-31(70(62,63)64)13-15-35(33)50(20-8-22-68(56,57)58)37(42)17-11-29-24-30(28-44(27-29,40(54)45(46,47)48)41(55)49-19-7-5-6-10-39(52)53)12-18-38-43(3,4)34-26-32(71(65,66)67)14-16-36(34)51(38)21-9-23-69(59,60)61/h11-18,24-26H,5-10,19-23,27-28H2,1-4H3,(H5-,49,52,53,55,56,57,58,59,60,61,62,63,64,65,66,67)/p+1.

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

6-[[3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid has a molecular weight of 1079.20 g/mol, XLogP of 5.88, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 123977314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).