2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid

C47H57N2O14S4+ — CID 76598216

About 2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid

2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid (PubChem CID 76598216) has the molecular formula C47H57N2O14S4+ and a molecular weight of 1002.24 g/mol. Its IUPAC name is 2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid
• PubChem CID: 76598216
• Molecular Formula: C47H57N2O14S4+
• Molecular Weight: 1002.24 g/mol
• Exact Mass: 1001.27
• IUPAC Name: 2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid
• SMILES: CC(=O)CCCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(SOOO)cc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C47H56N2O14S4/c1-32(50)12-7-6-8-27-48-42-24-22-38(67(58,59)60)31-40(42)47(4,5)44(48)26-16-34-14-11-13-33(45(34)61-35-17-20-37(21-18-35)66(55,56)57)15-25-43-46(2,3)39-30-36(64-63-62-51)19-23-41(39)49(43)28-9-10-29-65(52,53)54/h15-26,30-31H,6-14,27-29H2,1-5H3,(H3-,51,52,53,54,55,56,57,58,59,60)/p+1
• InChIKey: JQDLXRBZVYZJCM-UHFFFAOYSA-O
• XLogP: 9.48
• TPSA: 234.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.24
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid?

The IUPAC name of 2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid (CID 76598216) is 2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid.

What is the SMILES notation for 2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid?

The canonical SMILES for 2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid is CC(=O)CCCCCN1C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(SOOO)cc4C3(C)C)=C2Oc2ccc(S(=O)(=O)O)cc2)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid?

The InChIKey is JQDLXRBZVYZJCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H56N2O14S4/c1-32(50)12-7-6-8-27-48-42-24-22-38(67(58,59)60)31-40(42)47(4,5)44(48)26-16-34-14-11-13-33(45(34)61-35-17-20-37(21-18-35)66(55,56)57)15-25-43-46(2,3)39-30-36(64-63-62-51)19-23-41(39)49(43)28-9-10-29-65(52,53)54/h15-26,30-31H,6-14,27-29H2,1-5H3,(H3-,51,52,53,54,55,56,57,58,59,60)/p+1.

What are the key properties of 2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid?

2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid has a molecular weight of 1002.24 g/mol, XLogP of 9.48, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid is sourced from PubChem (CID 76598216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).