3-[2-[3-[4-(2-carboxyethyl)phenyl]-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium

C46H63N4O8S2+3 — CID 123241329

About 3-[2-[3-[4-(2-carboxyethyl)phenyl]-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium

3-[2-[3-[4-(2-carboxyethyl)phenyl]-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium (PubChem CID 123241329) has the molecular formula C46H63N4O8S2+3 and a molecular weight of 864.16 g/mol. Its IUPAC name is 3-[2-[3-[4-(2-carboxyethyl)phenyl]-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[2-[3-[4-(2-carboxyethyl)phenyl]-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
• PubChem CID: 123241329
• Molecular Formula: C46H63N4O8S2+3
• Molecular Weight: 864.16 g/mol
• Exact Mass: 863.41
• IUPAC Name: 3-[2-[3-[4-(2-carboxyethyl)phenyl]-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
• SMILES: CC1(C)C(=CC=C(C=CC2=[N+](CCC[N+](C)(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)c2ccc(CCC(=O)O)cc2)N(CCC[N+](C)(C)C)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C46H60N4O8S2/c1-45(2)38-31-36(59(53,54)55)20-22-40(38)47(27-11-29-49(5,6)7)42(45)24-18-35(34-16-13-33(14-17-34)15-26-44(51)52)19-25-43-46(3,4)39-32-37(60(56,57)58)21-23-41(39)48(43)28-12-30-50(8,9)10/h13-14,16-25,31-32H,11-12,15,26-30H2,1-10H3/p+3
• InChIKey: LTVZAPZIBHZQIG-UHFFFAOYSA-Q
• XLogP: 7.09
• TPSA: 152.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.16
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[4-(2-carboxyethyl)phenyl]-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

The IUPAC name of 3-[2-[3-[4-(2-carboxyethyl)phenyl]-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium (CID 123241329) is 3-[2-[3-[4-(2-carboxyethyl)phenyl]-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[2-[3-[4-(2-carboxyethyl)phenyl]-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[2-[3-[4-(2-carboxyethyl)phenyl]-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium is CC1(C)C(=CC=C(C=CC2=[N+](CCC[N+](C)(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)c2ccc(CCC(=O)O)cc2)N(CCC[N+](C)(C)C)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-[2-[3-[4-(2-carboxyethyl)phenyl]-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

The InChIKey is LTVZAPZIBHZQIG-UHFFFAOYSA-Q. The full InChI is InChI=1S/C46H60N4O8S2/c1-45(2)38-31-36(59(53,54)55)20-22-40(38)47(27-11-29-49(5,6)7)42(45)24-18-35(34-16-13-33(14-17-34)15-26-44(51)52)19-25-43-46(3,4)39-32-37(60(56,57)58)21-23-41(39)48(43)28-12-30-50(8,9)10/h13-14,16-25,31-32H,11-12,15,26-30H2,1-10H3/p+3.

What are the key properties of 3-[2-[3-[4-(2-carboxyethyl)phenyl]-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

3-[2-[3-[4-(2-carboxyethyl)phenyl]-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium has a molecular weight of 864.16 g/mol, XLogP of 7.09, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[4-(2-carboxyethyl)phenyl]-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium is sourced from PubChem (CID 123241329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).