4-[(E)-2-[1-[6-[3-(anilinomethyl)-4-methanimidoylpyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline

C34H41N5+2 — CID 163414891

About 4-[(E)-2-[1-[6-[3-(anilinomethyl)-4-methanimidoylpyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[1-[6-[3-(anilinomethyl)-4-methanimidoylpyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 163414891) has the molecular formula C34H41N5+2 and a molecular weight of 519.74 g/mol. Its IUPAC name is 4-[(E)-2-[1-[6-[3-(anilinomethyl)-4-methanimidoylpyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[1-[6-[3-(anilinomethyl)-4-methanimidoylpyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
• PubChem CID: 163414891
• Molecular Formula: C34H41N5+2
• Molecular Weight: 519.74 g/mol
• Exact Mass: 519.34
• IUPAC Name: 4-[(E)-2-[1-[6-[3-(anilinomethyl)-4-methanimidoylpyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
• SMILES: [H]/N=C/c1cc[n+](CCCCCC[n+]2ccccc2/C=C/c2ccc(N(C)C)cc2)cc1CNc1ccccc1
• InChI: InChI=1S/C34H41N5/c1-37(2)33-18-15-29(16-19-33)17-20-34-14-8-11-24-39(34)23-10-4-3-9-22-38-25-21-30(26-35)31(28-38)27-36-32-12-6-5-7-13-32/h5-8,11-21,24-26,28,35-36H,3-4,9-10,22-23,27H2,1-2H3/q+2/b35-26+
• InChIKey: ADNXEDDSPVVUSN-MDAYZVFASA-N
• XLogP: 6.37
• TPSA: 46.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.74
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[1-[6-[3-(anilinomethyl)-4-methanimidoylpyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?

The IUPAC name of 4-[(E)-2-[1-[6-[3-(anilinomethyl)-4-methanimidoylpyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline (CID 163414891) is 4-[(E)-2-[1-[6-[3-(anilinomethyl)-4-methanimidoylpyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(E)-2-[1-[6-[3-(anilinomethyl)-4-methanimidoylpyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(E)-2-[1-[6-[3-(anilinomethyl)-4-methanimidoylpyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline is [H]/N=C/c1cc[n+](CCCCCC[n+]2ccccc2/C=C/c2ccc(N(C)C)cc2)cc1CNc1ccccc1.

What is the InChIKey of 4-[(E)-2-[1-[6-[3-(anilinomethyl)-4-methanimidoylpyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?

The InChIKey is ADNXEDDSPVVUSN-MDAYZVFASA-N. The full InChI is InChI=1S/C34H41N5/c1-37(2)33-18-15-29(16-19-33)17-20-34-14-8-11-24-39(34)23-10-4-3-9-22-38-25-21-30(26-35)31(28-38)27-36-32-12-6-5-7-13-32/h5-8,11-21,24-26,28,35-36H,3-4,9-10,22-23,27H2,1-2H3/q+2/b35-26+.

What are the key properties of 4-[(E)-2-[1-[6-[3-(anilinomethyl)-4-methanimidoylpyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline?

4-[(E)-2-[1-[6-[3-(anilinomethyl)-4-methanimidoylpyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 519.74 g/mol, XLogP of 6.37, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[1-[6-[3-(anilinomethyl)-4-methanimidoylpyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 163414891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).