(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indole-5-sulfonic acid

C46H53N4O14S2+ — CID 71667006

About (2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indole-5-sulfonic acid

(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indole-5-sulfonic acid (PubChem CID 71667006) has the molecular formula C46H53N4O14S2+ and a molecular weight of 950.08 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indole-5-sulfonic acid
• PubChem CID: 71667006
• Molecular Formula: C46H53N4O14S2+
• Molecular Weight: 950.08 g/mol
• Exact Mass: 949.30
• IUPAC Name: (2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indole-5-sulfonic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCOCCOCc3ccc([N+](=O)[O-])cc3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C46H52N4O14S2/c1-45(2)36-29-34(65(56,57)58)18-20-38(36)47(24-10-6-9-13-44(53)64-49-42(51)22-23-43(49)52)40(45)11-7-5-8-12-41-46(3,4)37-30-35(66(59,60)61)19-21-39(37)48(41)25-26-62-27-28-63-31-32-14-16-33(17-15-32)50(54)55/h5,7-8,11-12,14-21,29-30H,6,9-10,13,22-28,31H2,1-4H3,(H-,56,57,58,59,60,61)/p+1
• InChIKey: UYLKEUKEYWZSAK-UHFFFAOYSA-O
• XLogP: 6.66
• TPSA: 240.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.08
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 (2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indole-5-sulfonic acid (CID 71667006) is (2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indole-5-sulfonic acid.

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

The canonical SMILES for (2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indole-5-sulfonic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCOCCOCc3ccc([N+](=O)[O-])cc3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of (2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indole-5-sulfonic acid?

The InChIKey is UYLKEUKEYWZSAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H52N4O14S2/c1-45(2)36-29-34(65(56,57)58)18-20-38(36)47(24-10-6-9-13-44(53)64-49-42(51)22-23-43(49)52)40(45)11-7-5-8-12-41-46(3,4)37-30-35(66(59,60)61)19-21-39(37)48(41)25-26-62-27-28-63-31-32-14-16-33(17-15-32)50(54)55/h5,7-8,11-12,14-21,29-30H,6,9-10,13,22-28,31H2,1-4H3,(H-,56,57,58,59,60,61)/p+1.

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

(2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indole-5-sulfonic acid has a molecular weight of 950.08 g/mol, XLogP of 6.66, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethyl]indole-5-sulfonic acid is sourced from PubChem (CID 71667006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).