(2E)-2-[(2E,4E)-5-[1-[6-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-5-methyl-2-oxohexan-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C42H58N3O9S3+ — CID 169045811

About (2E)-2-[(2E,4E)-5-[1-[6-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-5-methyl-2-oxohexan-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

(2E)-2-[(2E,4E)-5-[1-[6-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-5-methyl-2-oxohexan-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 169045811) has the molecular formula C42H58N3O9S3+ and a molecular weight of 845.14 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1-[6-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-5-methyl-2-oxohexan-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[1-[6-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-5-methyl-2-oxohexan-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 169045811
• Molecular Formula: C42H58N3O9S3+
• Molecular Weight: 845.14 g/mol
• Exact Mass: 844.33
• IUPAC Name: (2E)-2-[(2E,4E)-5-[1-[6-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-5-methyl-2-oxohexan-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)N[C@@H](CC(C)C)C(=O)C=S(C)(C)=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C42H57N3O9S3/c1-10-44-35-22-20-30(56(49,50)51)26-32(35)41(4,5)38(44)17-13-11-14-18-39-42(6,7)33-27-31(57(52,53)54)21-23-36(33)45(39)24-16-12-15-19-40(47)43-34(25-29(2)3)37(46)28-55(8,9)48/h11,13-14,17-18,20-23,26-29,34H,10,12,15-16,19,24-25H2,1-9H3,(H2-,43,47,49,50,51,52,53,54)/p+1/t34-/m0/s1
• InChIKey: VXQVXKRRDJPWBB-UMSFTDKQSA-O
• XLogP: 6.38
• TPSA: 178.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.14
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 (2E)-2-[(2E,4E)-5-[1-[6-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-5-methyl-2-oxohexan-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E,4E)-5-[1-[6-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-5-methyl-2-oxohexan-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 169045811) is (2E)-2-[(2E,4E)-5-[1-[6-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-5-methyl-2-oxohexan-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[1-[6-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-5-methyl-2-oxohexan-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[1-[6-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-5-methyl-2-oxohexan-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)N[C@@H](CC(C)C)C(=O)C=S(C)(C)=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-2-[(2E,4E)-5-[1-[6-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-5-methyl-2-oxohexan-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is VXQVXKRRDJPWBB-UMSFTDKQSA-O. The full InChI is InChI=1S/C42H57N3O9S3/c1-10-44-35-22-20-30(56(49,50)51)26-32(35)41(4,5)38(44)17-13-11-14-18-39-42(6,7)33-27-31(57(52,53)54)21-23-36(33)45(39)24-16-12-15-19-40(47)43-34(25-29(2)3)37(46)28-55(8,9)48/h11,13-14,17-18,20-23,26-29,34H,10,12,15-16,19,24-25H2,1-9H3,(H2-,43,47,49,50,51,52,53,54)/p+1/t34-/m0/s1.

What are the key properties of (2E)-2-[(2E,4E)-5-[1-[6-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-5-methyl-2-oxohexan-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

(2E)-2-[(2E,4E)-5-[1-[6-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-5-methyl-2-oxohexan-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 845.14 g/mol, XLogP of 6.38, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[1-[6-[[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-5-methyl-2-oxohexan-3-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 169045811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).