N-[(2S)-4-[dimethyl(oxo)-λ6-sulfanylidene]-1-(1H-indol-3-yl)-3-oxobutan-2-yl]-6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanamide

C47H57N4O9S3+ — CID 169045787

About N-[(2S)-4-[dimethyl(oxo)-λ6-sulfanylidene]-1-(1H-indol-3-yl)-3-oxobutan-2-yl]-6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanamide

N-[(2S)-4-[dimethyl(oxo)-λ6-sulfanylidene]-1-(1H-indol-3-yl)-3-oxobutan-2-yl]-6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanamide (PubChem CID 169045787) has the molecular formula C47H57N4O9S3+ and a molecular weight of 918.19 g/mol. Its IUPAC name is N-[(2S)-4-[dimethyl(oxo)-λ6-sulfanylidene]-1-(1H-indol-3-yl)-3-oxobutan-2-yl]-6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[dimethyl(oxo)-λ6-sulfanylidene]-1-(1H-indol-3-yl)-3-oxobutan-2-yl]-6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanamide
• PubChem CID: 169045787
• Molecular Formula: C47H57N4O9S3+
• Molecular Weight: 918.19 g/mol
• Exact Mass: 917.33
• IUPAC Name: N-[(2S)-4-[dimethyl(oxo)-λ6-sulfanylidene]-1-(1H-indol-3-yl)-3-oxobutan-2-yl]-6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanamide
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)C=S(C)(C)=O)c3ccc(SOOO)cc3C2(C)C)C(C)(C)c2cc(SOOO)ccc21
• InChI: InChI=1S/C47H56N4O9S3/c1-8-50-40-24-22-33(61-59-57-54)28-36(40)46(2,3)43(50)19-11-9-12-20-44-47(4,5)37-29-34(62-60-58-55)23-25-41(37)51(44)26-16-10-13-21-45(53)49-39(42(52)31-63(6,7)56)27-32-30-48-38-18-15-14-17-35(32)38/h9,11-12,14-15,17-20,22-25,28-31,39,48H,8,10,13,16,21,26-27H2,1-7H3,(H2-,49,53,54,55)/p+1/t39-/m0/s1
• InChIKey: QZTNPKSISSKYBT-KDXMTYKHSA-O
• XLogP: 9.42
• TPSA: 162.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.19
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[dimethyl(oxo)-λ6-sulfanylidene]-1-(1H-indol-3-yl)-3-oxobutan-2-yl]-6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanamide?

The IUPAC name of N-[(2S)-4-[dimethyl(oxo)-λ6-sulfanylidene]-1-(1H-indol-3-yl)-3-oxobutan-2-yl]-6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanamide (CID 169045787) is N-[(2S)-4-[dimethyl(oxo)-λ6-sulfanylidene]-1-(1H-indol-3-yl)-3-oxobutan-2-yl]-6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanamide.

What is the SMILES notation for N-[(2S)-4-[dimethyl(oxo)-λ6-sulfanylidene]-1-(1H-indol-3-yl)-3-oxobutan-2-yl]-6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanamide?

The canonical SMILES for N-[(2S)-4-[dimethyl(oxo)-λ6-sulfanylidene]-1-(1H-indol-3-yl)-3-oxobutan-2-yl]-6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanamide is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)C=S(C)(C)=O)c3ccc(SOOO)cc3C2(C)C)C(C)(C)c2cc(SOOO)ccc21.

What is the InChIKey of N-[(2S)-4-[dimethyl(oxo)-λ6-sulfanylidene]-1-(1H-indol-3-yl)-3-oxobutan-2-yl]-6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanamide?

The InChIKey is QZTNPKSISSKYBT-KDXMTYKHSA-O. The full InChI is InChI=1S/C47H56N4O9S3/c1-8-50-40-24-22-33(61-59-57-54)28-36(40)46(2,3)43(50)19-11-9-12-20-44-47(4,5)37-29-34(62-60-58-55)23-25-41(37)51(44)26-16-10-13-21-45(53)49-39(42(52)31-63(6,7)56)27-32-30-48-38-18-15-14-17-35(32)38/h9,11-12,14-15,17-20,22-25,28-31,39,48H,8,10,13,16,21,26-27H2,1-7H3,(H2-,49,53,54,55)/p+1/t39-/m0/s1.

What are the key properties of N-[(2S)-4-[dimethyl(oxo)-λ6-sulfanylidene]-1-(1H-indol-3-yl)-3-oxobutan-2-yl]-6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanamide?

N-[(2S)-4-[dimethyl(oxo)-λ6-sulfanylidene]-1-(1H-indol-3-yl)-3-oxobutan-2-yl]-6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanamide has a molecular weight of 918.19 g/mol, XLogP of 9.42, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[dimethyl(oxo)-λ6-sulfanylidene]-1-(1H-indol-3-yl)-3-oxobutan-2-yl]-6-[2-[(1E,3E,5E)-5-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanamide is sourced from PubChem (CID 169045787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).