4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline

C33H40N6O2+2 — CID 58637419

About 4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline

4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline (PubChem CID 58637419) has the molecular formula C33H40N6O2+2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline.

Molecular Properties

• Compound Name: 4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline
• PubChem CID: 58637419
• Molecular Formula: C33H40N6O2+2
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.32
• IUPAC Name: 4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline
• SMILES: COc1ccc(N(C)/N=C/c2cc[n+](CCCCC[n+]3ccc(/C=N/N(C)c4ccc(OC)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C33H40N6O2/c1-36(30-8-12-32(40-3)13-9-30)34-26-28-16-22-38(23-17-28)20-6-5-7-21-39-24-18-29(19-25-39)27-35-37(2)31-10-14-33(41-4)15-11-31/h8-19,22-27H,5-7,20-21H2,1-4H3/q+2
• InChIKey: LCPUAKPILAUAMB-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 57.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline?

The IUPAC name of 4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline (CID 58637419) is 4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline.

What is the SMILES notation for 4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline?

The canonical SMILES for 4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline is COc1ccc(N(C)/N=C/c2cc[n+](CCCCC[n+]3ccc(/C=N/N(C)c4ccc(OC)cc4)cc3)cc2)cc1.

What is the InChIKey of 4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline?

The InChIKey is LCPUAKPILAUAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O2/c1-36(30-8-12-32(40-3)13-9-30)34-26-28-16-22-38(23-17-28)20-6-5-7-21-39-24-18-29(19-25-39)27-35-37(2)31-10-14-33(41-4)15-11-31/h8-19,22-27H,5-7,20-21H2,1-4H3/q+2.

What are the key properties of 4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline?

4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline has a molecular weight of 552.72 g/mol, XLogP of 5.09, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline is sourced from PubChem (CID 58637419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).