N,N-dibutyl-4-[(1E,3E)-4-[1-[3-(diethylamino)propyl]pyridin-1-ium-4-yl]buta-1,3-dienyl]aniline

C30H46N3+ — CID 6439036

About N,N-dibutyl-4-[(1E,3E)-4-[1-[3-(diethylamino)propyl]pyridin-1-ium-4-yl]buta-1,3-dienyl]aniline

N,N-dibutyl-4-[(1E,3E)-4-[1-[3-(diethylamino)propyl]pyridin-1-ium-4-yl]buta-1,3-dienyl]aniline (PubChem CID 6439036) has the molecular formula C30H46N3+ and a molecular weight of 448.72 g/mol. Its IUPAC name is N,N-dibutyl-4-[(1E,3E)-4-[1-[3-(diethylamino)propyl]pyridin-1-ium-4-yl]buta-1,3-dienyl]aniline.

Molecular Properties

• Compound Name: N,N-dibutyl-4-[(1E,3E)-4-[1-[3-(diethylamino)propyl]pyridin-1-ium-4-yl]buta-1,3-dienyl]aniline
• PubChem CID: 6439036
• Molecular Formula: C30H46N3+
• Molecular Weight: 448.72 g/mol
• Exact Mass: 448.37
• IUPAC Name: N,N-dibutyl-4-[(1E,3E)-4-[1-[3-(diethylamino)propyl]pyridin-1-ium-4-yl]buta-1,3-dienyl]aniline
• SMILES: CCCCN(CCCC)c1ccc(/C=C/C=C/c2cc[n+](CCCN(CC)CC)cc2)cc1
• InChI: InChI=1S/C30H46N3/c1-5-9-24-33(25-10-6-2)30-18-16-28(17-19-30)14-11-12-15-29-20-26-32(27-21-29)23-13-22-31(7-3)8-4/h11-12,14-21,26-27H,5-10,13,22-25H2,1-4H3/q+1
• InChIKey: MHYAQDHPWDDJEZ-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 10.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.72
LogP ≤ 5	6.84
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[(1E,3E)-4-[1-[3-(diethylamino)propyl]pyridin-1-ium-4-yl]buta-1,3-dienyl]aniline?

The IUPAC name of N,N-dibutyl-4-[(1E,3E)-4-[1-[3-(diethylamino)propyl]pyridin-1-ium-4-yl]buta-1,3-dienyl]aniline (CID 6439036) is N,N-dibutyl-4-[(1E,3E)-4-[1-[3-(diethylamino)propyl]pyridin-1-ium-4-yl]buta-1,3-dienyl]aniline.

What is the SMILES notation for N,N-dibutyl-4-[(1E,3E)-4-[1-[3-(diethylamino)propyl]pyridin-1-ium-4-yl]buta-1,3-dienyl]aniline?

The canonical SMILES for N,N-dibutyl-4-[(1E,3E)-4-[1-[3-(diethylamino)propyl]pyridin-1-ium-4-yl]buta-1,3-dienyl]aniline is CCCCN(CCCC)c1ccc(/C=C/C=C/c2cc[n+](CCCN(CC)CC)cc2)cc1.

What is the InChIKey of N,N-dibutyl-4-[(1E,3E)-4-[1-[3-(diethylamino)propyl]pyridin-1-ium-4-yl]buta-1,3-dienyl]aniline?

The InChIKey is MHYAQDHPWDDJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N3/c1-5-9-24-33(25-10-6-2)30-18-16-28(17-19-30)14-11-12-15-29-20-26-32(27-21-29)23-13-22-31(7-3)8-4/h11-12,14-21,26-27H,5-10,13,22-25H2,1-4H3/q+1.

What are the key properties of N,N-dibutyl-4-[(1E,3E)-4-[1-[3-(diethylamino)propyl]pyridin-1-ium-4-yl]buta-1,3-dienyl]aniline?

N,N-dibutyl-4-[(1E,3E)-4-[1-[3-(diethylamino)propyl]pyridin-1-ium-4-yl]buta-1,3-dienyl]aniline has a molecular weight of 448.72 g/mol, XLogP of 6.84, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-4-[(1E,3E)-4-[1-[3-(diethylamino)propyl]pyridin-1-ium-4-yl]buta-1,3-dienyl]aniline is sourced from PubChem (CID 6439036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).