4-[1-[4-(dimethylamino)phenyl]-4-(1-methylquinolin-1-ium-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline

C30H32N3+ — CID 54441377

About 4-[1-[4-(dimethylamino)phenyl]-4-(1-methylquinolin-1-ium-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline

4-[1-[4-(dimethylamino)phenyl]-4-(1-methylquinolin-1-ium-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline (PubChem CID 54441377) has the molecular formula C30H32N3+ and a molecular weight of 434.61 g/mol. Its IUPAC name is 4-[1-[4-(dimethylamino)phenyl]-4-(1-methylquinolin-1-ium-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[1-[4-(dimethylamino)phenyl]-4-(1-methylquinolin-1-ium-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline
• PubChem CID: 54441377
• Molecular Formula: C30H32N3+
• Molecular Weight: 434.61 g/mol
• Exact Mass: 434.26
• IUPAC Name: 4-[1-[4-(dimethylamino)phenyl]-4-(1-methylquinolin-1-ium-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc(C(=CC=Cc2cc[n+](C)c3ccccc23)c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C30H32N3/c1-31(2)26-17-13-24(14-18-26)28(25-15-19-27(20-16-25)32(3)4)11-8-9-23-21-22-33(5)30-12-7-6-10-29(23)30/h6-22H,1-5H3/q+1
• InChIKey: WOIJYUCKYROPNE-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 10.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(dimethylamino)phenyl]-4-(1-methylquinolin-1-ium-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline?

The IUPAC name of 4-[1-[4-(dimethylamino)phenyl]-4-(1-methylquinolin-1-ium-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline (CID 54441377) is 4-[1-[4-(dimethylamino)phenyl]-4-(1-methylquinolin-1-ium-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[1-[4-(dimethylamino)phenyl]-4-(1-methylquinolin-1-ium-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[1-[4-(dimethylamino)phenyl]-4-(1-methylquinolin-1-ium-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline is CN(C)c1ccc(C(=CC=Cc2cc[n+](C)c3ccccc23)c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of 4-[1-[4-(dimethylamino)phenyl]-4-(1-methylquinolin-1-ium-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline?

The InChIKey is WOIJYUCKYROPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N3/c1-31(2)26-17-13-24(14-18-26)28(25-15-19-27(20-16-25)32(3)4)11-8-9-23-21-22-33(5)30-12-7-6-10-29(23)30/h6-22H,1-5H3/q+1.

What are the key properties of 4-[1-[4-(dimethylamino)phenyl]-4-(1-methylquinolin-1-ium-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline?

4-[1-[4-(dimethylamino)phenyl]-4-(1-methylquinolin-1-ium-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline has a molecular weight of 434.61 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-(dimethylamino)phenyl]-4-(1-methylquinolin-1-ium-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline is sourced from PubChem (CID 54441377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).