2-[(1E,3E,5E,7Z)-7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-propylindol-1-ium-5-sulfonic acid

C42H52N3O7S+ — CID 118039479

About 2-[(1E,3E,5E,7Z)-7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-propylindol-1-ium-5-sulfonic acid

2-[(1E,3E,5E,7Z)-7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-propylindol-1-ium-5-sulfonic acid (PubChem CID 118039479) has the molecular formula C42H52N3O7S+ and a molecular weight of 742.96 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7Z)-7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-propylindol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E,7Z)-7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-propylindol-1-ium-5-sulfonic acid
• PubChem CID: 118039479
• Molecular Formula: C42H52N3O7S+
• Molecular Weight: 742.96 g/mol
• Exact Mass: 742.35
• IUPAC Name: 2-[(1E,3E,5E,7Z)-7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-propylindol-1-ium-5-sulfonic acid
• SMILES: CCCN1/C(=C\C=C\C=C\C=C\C2=[N+](CCC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc21
• InChI: InChI=1S/C42H51N3O7S/c1-6-28-43-35-24-23-31(53(49,50)51)30-33(35)41(3,4)36(43)20-12-9-8-10-13-21-37-42(5,32-18-15-16-19-34(32)44(37)29-7-2)27-17-11-14-22-40(48)52-45-38(46)25-26-39(45)47/h8-10,12-13,15-16,18-21,23-24,30H,6-7,11,14,17,22,25-29H2,1-5H3/p+1
• InChIKey: DHDHMOXQSDWNMF-UHFFFAOYSA-O
• XLogP: 8.02
• TPSA: 124.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.96
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 2-[(1E,3E,5E,7Z)-7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-propylindol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[(1E,3E,5E,7Z)-7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-propylindol-1-ium-5-sulfonic acid (CID 118039479) is 2-[(1E,3E,5E,7Z)-7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-propylindol-1-ium-5-sulfonic acid.

What is the SMILES notation for 2-[(1E,3E,5E,7Z)-7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-propylindol-1-ium-5-sulfonic acid?

The canonical SMILES for 2-[(1E,3E,5E,7Z)-7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-propylindol-1-ium-5-sulfonic acid is CCCN1/C(=C\C=C\C=C\C=C\C2=[N+](CCC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccccc21.

What is the InChIKey of 2-[(1E,3E,5E,7Z)-7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-propylindol-1-ium-5-sulfonic acid?

The InChIKey is DHDHMOXQSDWNMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H51N3O7S/c1-6-28-43-35-24-23-31(53(49,50)51)30-33(35)41(3,4)36(43)20-12-9-8-10-13-21-37-42(5,32-18-15-16-19-34(32)44(37)29-7-2)27-17-11-14-22-40(48)52-45-38(46)25-26-39(45)47/h8-10,12-13,15-16,18-21,23-24,30H,6-7,11,14,17,22,25-29H2,1-5H3/p+1.

What are the key properties of 2-[(1E,3E,5E,7Z)-7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-propylindol-1-ium-5-sulfonic acid?

2-[(1E,3E,5E,7Z)-7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-propylindol-1-ium-5-sulfonic acid has a molecular weight of 742.96 g/mol, XLogP of 8.02, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E,7Z)-7-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-propylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 118039479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).