(E)-N-[(4-methoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(4-methoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine

C31H34N4O4+2 — CID 11193273

About (E)-N-[(4-methoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(4-methoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine

(E)-N-[(4-methoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(4-methoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine (PubChem CID 11193273) has the molecular formula C31H34N4O4+2 and a molecular weight of 526.64 g/mol. Its IUPAC name is (E)-N-[(4-methoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(4-methoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine.

Molecular Properties

• Compound Name: (E)-N-[(4-methoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(4-methoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine
• PubChem CID: 11193273
• Molecular Formula: C31H34N4O4+2
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.26
• IUPAC Name: (E)-N-[(4-methoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(4-methoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine
• SMILES: COc1ccc(CO/N=C/c2cc[n+](CCC[n+]3ccc(/C=N/OCc4ccc(OC)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C31H34N4O4/c1-36-30-8-4-28(5-9-30)24-38-32-22-26-12-18-34(19-13-26)16-3-17-35-20-14-27(15-21-35)23-33-39-25-29-6-10-31(37-2)11-7-29/h4-15,18-23H,3,16-17,24-25H2,1-2H3/q+2/b32-22+,33-23+
• InChIKey: KHSWKWIEGGOOKV-VDTYKYKFSA-N
• XLogP: 4.47
• TPSA: 69.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 (E)-N-[(4-methoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(4-methoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine?

The IUPAC name of (E)-N-[(4-methoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(4-methoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine (CID 11193273) is (E)-N-[(4-methoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(4-methoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine.

What is the SMILES notation for (E)-N-[(4-methoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(4-methoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine?

The canonical SMILES for (E)-N-[(4-methoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(4-methoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine is COc1ccc(CO/N=C/c2cc[n+](CCC[n+]3ccc(/C=N/OCc4ccc(OC)cc4)cc3)cc2)cc1.

What is the InChIKey of (E)-N-[(4-methoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(4-methoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine?

The InChIKey is KHSWKWIEGGOOKV-VDTYKYKFSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-36-30-8-4-28(5-9-30)24-38-32-22-26-12-18-34(19-13-26)16-3-17-35-20-14-27(15-21-35)23-33-39-25-29-6-10-31(37-2)11-7-29/h4-15,18-23H,3,16-17,24-25H2,1-2H3/q+2/b32-22+,33-23+.

What are the key properties of (E)-N-[(4-methoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(4-methoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine?

(E)-N-[(4-methoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(4-methoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine has a molecular weight of 526.64 g/mol, XLogP of 4.47, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(4-methoxyphenyl)methoxy]-1-[1-[3-[4-[(E)-(4-methoxyphenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methanimine is sourced from PubChem (CID 11193273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).