1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[3,3,5-trimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid

C47H55N4O11S+ — CID 159248918

About 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[3,3,5-trimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[3,3,5-trimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid (PubChem CID 159248918) has the molecular formula C47H55N4O11S+ and a molecular weight of 884.04 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[3,3,5-trimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[3,3,5-trimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid
• PubChem CID: 159248918
• Molecular Formula: C47H55N4O11S+
• Molecular Weight: 884.04 g/mol
• Exact Mass: 883.36
• IUPAC Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[3,3,5-trimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid
• SMILES: Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC1=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C1(C)C)N2CCOCCOCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C47H54N4O11S/c1-33-15-21-39-37(30-33)46(2,3)42(49(39)26-27-60-28-29-61-32-34-16-18-35(19-17-34)51(55)56)13-9-6-8-12-41-47(4,5)38-31-36(63(57,58)59)20-22-40(38)48(41)25-11-7-10-14-45(54)62-50-43(52)23-24-44(50)53/h6,8-9,12-13,15-22,30-31H,7,10-11,14,23-29,32H2,1-5H3/p+1
• InChIKey: VOWAAQPAEPVHHU-UHFFFAOYSA-O
• XLogP: 7.72
• TPSA: 185.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.04
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[3,3,5-trimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid?

The IUPAC name of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[3,3,5-trimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid (CID 159248918) is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[3,3,5-trimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid.

What is the SMILES notation for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[3,3,5-trimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid?

The canonical SMILES for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[3,3,5-trimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid is Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC1=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C1(C)C)N2CCOCCOCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[3,3,5-trimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid?

The InChIKey is VOWAAQPAEPVHHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H54N4O11S/c1-33-15-21-39-37(30-33)46(2,3)42(49(39)26-27-60-28-29-61-32-34-16-18-35(19-17-34)51(55)56)13-9-6-8-12-41-47(4,5)38-31-36(63(57,58)59)20-22-40(38)48(41)25-11-7-10-14-45(54)62-50-43(52)23-24-44(50)53/h6,8-9,12-13,15-22,30-31H,7,10-11,14,23-29,32H2,1-5H3/p+1.

What are the key properties of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[3,3,5-trimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid?

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[3,3,5-trimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid has a molecular weight of 884.04 g/mol, XLogP of 7.72, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-2-[5-[3,3,5-trimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indol-2-ylidene]penta-1,3-dienyl]indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 159248918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).