2-[5-ethyl-2-[7-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylpropan-1-amine

C36H48N3O+ — CID 159893679

About 2-[5-ethyl-2-[7-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylpropan-1-amine

2-[5-ethyl-2-[7-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 159893679) has the molecular formula C36H48N3O+ and a molecular weight of 538.80 g/mol. Its IUPAC name is 2-[5-ethyl-2-[7-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 2-[5-ethyl-2-[7-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylpropan-1-amine
• PubChem CID: 159893679
• Molecular Formula: C36H48N3O+
• Molecular Weight: 538.80 g/mol
• Exact Mass: 538.38
• IUPAC Name: 2-[5-ethyl-2-[7-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylpropan-1-amine
• SMILES: CCc1ccc2c(c1)C(C)(C)C(=CC=CC=CC=CC1=[N+](C)c3ccc(OC)cc3C1(C)C)N2C(C)CN(C)C
• InChI: InChI=1S/C36H48N3O/c1-11-27-19-21-32-29(23-27)36(5,6)34(39(32)26(2)25-37(7)8)18-16-14-12-13-15-17-33-35(3,4)30-24-28(40-10)20-22-31(30)38(33)9/h12-24,26H,11,25H2,1-10H3/q+1
• InChIKey: NVBOIYAJLKOFSB-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 18.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.80
LogP ≤ 5	7.56
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-2-[7-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylpropan-1-amine?

The IUPAC name of 2-[5-ethyl-2-[7-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylpropan-1-amine (CID 159893679) is 2-[5-ethyl-2-[7-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 2-[5-ethyl-2-[7-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 2-[5-ethyl-2-[7-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylpropan-1-amine is CCc1ccc2c(c1)C(C)(C)C(=CC=CC=CC=CC1=[N+](C)c3ccc(OC)cc3C1(C)C)N2C(C)CN(C)C.

What is the InChIKey of 2-[5-ethyl-2-[7-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylpropan-1-amine?

The InChIKey is NVBOIYAJLKOFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N3O/c1-11-27-19-21-32-29(23-27)36(5,6)34(39(32)26(2)25-37(7)8)18-16-14-12-13-15-17-33-35(3,4)30-24-28(40-10)20-22-31(30)38(33)9/h12-24,26H,11,25H2,1-10H3/q+1.

What are the key properties of 2-[5-ethyl-2-[7-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylpropan-1-amine?

2-[5-ethyl-2-[7-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 538.80 g/mol, XLogP of 7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethyl-2-[7-(5-methoxy-1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 159893679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).