N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline

C32H38N6+2 — CID 23117094

About N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline

N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline (PubChem CID 23117094) has the molecular formula C32H38N6+2 and a molecular weight of 506.70 g/mol. Its IUPAC name is N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline.

Molecular Properties

• Compound Name: N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline
• PubChem CID: 23117094
• Molecular Formula: C32H38N6+2
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.31
• IUPAC Name: N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline
• SMILES: CN(/N=C/c1cc[n+](CCCCCC[n+]2ccc(/C=N/N(C)c3ccccc3)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C32H38N6/c1-35(31-13-7-5-8-14-31)33-27-29-17-23-37(24-18-29)21-11-3-4-12-22-38-25-19-30(20-26-38)28-34-36(2)32-15-9-6-10-16-32/h5-10,13-20,23-28H,3-4,11-12,21-22H2,1-2H3/q+2
• InChIKey: KAKBCFJNKDCBHX-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 38.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline?

The IUPAC name of N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline (CID 23117094) is N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline.

What is the SMILES notation for N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline?

The canonical SMILES for N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline is CN(/N=C/c1cc[n+](CCCCCC[n+]2ccc(/C=N/N(C)c3ccccc3)cc2)cc1)c1ccccc1.

What is the InChIKey of N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline?

The InChIKey is KAKBCFJNKDCBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6/c1-35(31-13-7-5-8-14-31)33-27-29-17-23-37(24-18-29)21-11-3-4-12-22-38-25-19-30(20-26-38)28-34-36(2)32-15-9-6-10-16-32/h5-10,13-20,23-28H,3-4,11-12,21-22H2,1-2H3/q+2.

What are the key properties of N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline?

N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline has a molecular weight of 506.70 g/mol, XLogP of 5.46, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline is sourced from PubChem (CID 23117094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).