3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium

C41H61N4O2+3 — CID 122534672

About 3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium

3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium (PubChem CID 122534672) has the molecular formula C41H61N4O2+3 and a molecular weight of 641.97 g/mol. Its IUPAC name is 3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
• PubChem CID: 122534672
• Molecular Formula: C41H61N4O2+3
• Molecular Weight: 641.97 g/mol
• Exact Mass: 641.48
• IUPAC Name: 3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
• SMILES: COc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCC[N+](C)(C)C)c3ccc(OC)cc3C1(C)C)=[N+]2CCC[N+](C)(C)C
• InChI: InChI=1S/C41H61N4O2/c1-40(2)34-30-32(46-11)22-24-36(34)42(26-18-28-44(5,6)7)38(40)20-16-14-13-15-17-21-39-41(3,4)35-31-33(47-12)23-25-37(35)43(39)27-19-29-45(8,9)10/h13-17,20-25,30-31H,18-19,26-29H2,1-12H3/q+3
• InChIKey: XFFAOLLWAMUCAJ-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 24.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.97
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

The IUPAC name of 3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium (CID 122534672) is 3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium is COc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCC[N+](C)(C)C)c3ccc(OC)cc3C1(C)C)=[N+]2CCC[N+](C)(C)C.

What is the InChIKey of 3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

The InChIKey is XFFAOLLWAMUCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61N4O2/c1-40(2)34-30-32(46-11)22-24-36(34)42(26-18-28-44(5,6)7)38(40)20-16-14-13-15-17-21-39-41(3,4)35-31-33(47-12)23-25-37(35)43(39)27-19-29-45(8,9)10/h13-17,20-25,30-31H,18-19,26-29H2,1-12H3/q+3.

What are the key properties of 3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium has a molecular weight of 641.97 g/mol, XLogP of 7.62, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium is sourced from PubChem (CID 122534672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).