4-[2-[(1E,3E,5E,7E)-7-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonic acid

C44H61N3O12S4 — CID 59399975

About 4-[2-[(1E,3E,5E,7E)-7-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonic acid

4-[2-[(1E,3E,5E,7E)-7-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 59399975) has the molecular formula C44H61N3O12S4 and a molecular weight of 952.25 g/mol. Its IUPAC name is 4-[2-[(1E,3E,5E,7E)-7-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[(1E,3E,5E,7E)-7-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonic acid
• PubChem CID: 59399975
• Molecular Formula: C44H61N3O12S4
• Molecular Weight: 952.25 g/mol
• Exact Mass: 951.31
• IUPAC Name: 4-[2-[(1E,3E,5E,7E)-7-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonic acid
• SMILES: CN(CCCC(=O)C(C)(C)C)S(=O)(=O)c1ccc2c(c1)C(C)(C)/C(=C\C=C\C=C\C=C\C1=[N+](CCCCS(=O)(=O)O)c3ccc(SOOO)cc3C1(C)C)N2CCCCSOO[O-]
• InChI: InChI=1S/C44H61N3O12S4/c1-42(2,3)41(48)21-18-26-45(8)63(54,55)34-23-25-38-36(32-34)44(6,7)40(46(38)27-14-16-29-60-58-56-49)20-13-11-9-10-12-19-39-43(4,5)35-31-33(61-59-57-50)22-24-37(35)47(39)28-15-17-30-62(51,52)53/h9-13,19-20,22-25,31-32H,14-18,21,26-30H2,1-8H3,(H2-,49,50,51,52,53)
• InChIKey: JVEAWMOZPGTHBC-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 195.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.25
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 4-[2-[(1E,3E,5E,7E)-7-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[(1E,3E,5E,7E)-7-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonic acid (CID 59399975) is 4-[2-[(1E,3E,5E,7E)-7-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[(1E,3E,5E,7E)-7-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[(1E,3E,5E,7E)-7-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonic acid is CN(CCCC(=O)C(C)(C)C)S(=O)(=O)c1ccc2c(c1)C(C)(C)/C(=C\C=C\C=C\C=C\C1=[N+](CCCCS(=O)(=O)O)c3ccc(SOOO)cc3C1(C)C)N2CCCCSOO[O-].

What is the InChIKey of 4-[2-[(1E,3E,5E,7E)-7-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonic acid?

The InChIKey is JVEAWMOZPGTHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H61N3O12S4/c1-42(2,3)41(48)21-18-26-45(8)63(54,55)34-23-25-38-36(32-34)44(6,7)40(46(38)27-14-16-29-60-58-56-49)20-13-11-9-10-12-19-39-43(4,5)35-31-33(61-59-57-50)22-24-37(35)47(39)28-15-17-30-62(51,52)53/h9-13,19-20,22-25,31-32H,14-18,21,26-30H2,1-8H3,(H2-,49,50,51,52,53).

What are the key properties of 4-[2-[(1E,3E,5E,7E)-7-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonic acid?

4-[2-[(1E,3E,5E,7E)-7-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 952.25 g/mol, XLogP of 8.18, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1E,3E,5E,7E)-7-[5-[(5,5-dimethyl-4-oxohexyl)-methylsulfamoyl]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59399975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).