6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(E)-3-[2-ethyl-4-sulfo-N-(3-sulfopropyl)anilino]pent-2-enylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid

C46H59F3N3O16S4+ — CID 144708943

About 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(E)-3-[2-ethyl-4-sulfo-N-(3-sulfopropyl)anilino]pent-2-enylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid

6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(E)-3-[2-ethyl-4-sulfo-N-(3-sulfopropyl)anilino]pent-2-enylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid (PubChem CID 144708943) has the molecular formula C46H59F3N3O16S4+ and a molecular weight of 1095.24 g/mol. Its IUPAC name is 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(E)-3-[2-ethyl-4-sulfo-N-(3-sulfopropyl)anilino]pent-2-enylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(E)-3-[2-ethyl-4-sulfo-N-(3-sulfopropyl)anilino]pent-2-enylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
• PubChem CID: 144708943
• Molecular Formula: C46H59F3N3O16S4+
• Molecular Weight: 1095.24 g/mol
• Exact Mass: 1094.27
• IUPAC Name: 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(E)-3-[2-ethyl-4-sulfo-N-(3-sulfopropyl)anilino]pent-2-enylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid
• SMILES: CC/C(=C\C=C1\C=C(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)C(F)(F)F)C1)N(CCCS(=O)(=O)O)c1ccc(S(=O)(=O)O)cc1CC
• InChI: InChI=1S/C46H58F3N3O16S4/c1-5-33-27-35(71(63,64)65)16-18-38(33)51(22-10-24-69(57,58)59)34(6-2)15-13-31-26-32(30-45(29-31,42(55)46(47,48)49)43(56)50-21-9-7-8-12-41(53)54)14-20-40-44(3,4)37-28-36(72(66,67)68)17-19-39(37)52(40)23-11-25-70(60,61)62/h13-20,26-28H,5-12,21-25,29-30H2,1-4H3,(H5-,50,53,54,56,57,58,59,60,61,62,63,64,65,66,67,68)/p+1
• InChIKey: MEKAXHUTIIXHEW-UHFFFAOYSA-O
• XLogP: 6.56
• TPSA: 307.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1095.24
LogP ≤ 5	6.56
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-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(E)-3-[2-ethyl-4-sulfo-N-(3-sulfopropyl)anilino]pent-2-enylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(E)-3-[2-ethyl-4-sulfo-N-(3-sulfopropyl)anilino]pent-2-enylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid (CID 144708943) is 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(E)-3-[2-ethyl-4-sulfo-N-(3-sulfopropyl)anilino]pent-2-enylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(E)-3-[2-ethyl-4-sulfo-N-(3-sulfopropyl)anilino]pent-2-enylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(E)-3-[2-ethyl-4-sulfo-N-(3-sulfopropyl)anilino]pent-2-enylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid is CC/C(=C\C=C1\C=C(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CC(C(=O)NCCCCCC(=O)O)(C(=O)C(F)(F)F)C1)N(CCCS(=O)(=O)O)c1ccc(S(=O)(=O)O)cc1CC.

What is the InChIKey of 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(E)-3-[2-ethyl-4-sulfo-N-(3-sulfopropyl)anilino]pent-2-enylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

The InChIKey is MEKAXHUTIIXHEW-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H58F3N3O16S4/c1-5-33-27-35(71(63,64)65)16-18-38(33)51(22-10-24-69(57,58)59)34(6-2)15-13-31-26-32(30-45(29-31,42(55)46(47,48)49)43(56)50-21-9-7-8-12-41(53)54)14-20-40-44(3,4)37-28-36(72(66,67)68)17-19-39(37)52(40)23-11-25-70(60,61)62/h13-20,26-28H,5-12,21-25,29-30H2,1-4H3,(H5-,50,53,54,56,57,58,59,60,61,62,63,64,65,66,67,68)/p+1.

What are the key properties of 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(E)-3-[2-ethyl-4-sulfo-N-(3-sulfopropyl)anilino]pent-2-enylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid?

6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(E)-3-[2-ethyl-4-sulfo-N-(3-sulfopropyl)anilino]pent-2-enylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid has a molecular weight of 1095.24 g/mol, XLogP of 6.56, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(5E)-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-5-[(E)-3-[2-ethyl-4-sulfo-N-(3-sulfopropyl)anilino]pent-2-enylidene]-1-(2,2,2-trifluoroacetyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 144708943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).