6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid

C33H41N2O8S2+ — CID 59060427

About 6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid

6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid (PubChem CID 59060427) has the molecular formula C33H41N2O8S2+ and a molecular weight of 657.83 g/mol. Its IUPAC name is 6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid
• PubChem CID: 59060427
• Molecular Formula: C33H41N2O8S2+
• Molecular Weight: 657.83 g/mol
• Exact Mass: 657.23
• IUPAC Name: 6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid
• SMILES: CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)O)c3ccc(SOOO)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C33H40N2O8S2/c1-6-34-27-19-17-24(45(39,40)41)22-26(27)33(4,5)29(34)13-9-7-10-14-30-32(2,3)25-21-23(44-43-42-38)16-18-28(25)35(30)20-12-8-11-15-31(36)37/h7,9-10,13-14,16-19,21-22H,6,8,11-12,15,20H2,1-5H3,(H2-,36,37,38,39,40,41)/p+1
• InChIKey: VHRQIUWWDPORIN-UHFFFAOYSA-O
• XLogP: 7.20
• TPSA: 136.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.83
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid (CID 59060427) is 6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid is CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)O)c3ccc(SOOO)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid?

The InChIKey is VHRQIUWWDPORIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H40N2O8S2/c1-6-34-27-19-17-24(45(39,40)41)22-26(27)33(4,5)29(34)13-9-7-10-14-30-32(2,3)25-21-23(44-43-42-38)16-18-28(25)35(30)20-12-8-11-15-31(36)37/h7,9-10,13-14,16-19,21-22H,6,8,11-12,15,20H2,1-5H3,(H2-,36,37,38,39,40,41)/p+1.

What are the key properties of 6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid?

6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid has a molecular weight of 657.83 g/mol, XLogP of 7.20, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 59060427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).