N,N-dimethyl-3-(3-methylimidazole-1,3-diium-1-yl)-5-[3-[4-(3-phenoxyphenyl)-2-pyridinyl]phenoxy]aniline

C35H30N4O2+2 — CID 168758393

About N,N-dimethyl-3-(3-methylimidazole-1,3-diium-1-yl)-5-[3-[4-(3-phenoxyphenyl)-2-pyridinyl]phenoxy]aniline

N,N-dimethyl-3-(3-methylimidazole-1,3-diium-1-yl)-5-[3-[4-(3-phenoxyphenyl)-2-pyridinyl]phenoxy]aniline (PubChem CID 168758393) has the molecular formula C35H30N4O2+2 and a molecular weight of 538.65 g/mol. Its IUPAC name is N,N-dimethyl-3-(3-methylimidazole-1,3-diium-1-yl)-5-[3-[4-(3-phenoxyphenyl)-2-pyridinyl]phenoxy]aniline.

Molecular Properties

• Compound Name: N,N-dimethyl-3-(3-methylimidazole-1,3-diium-1-yl)-5-[3-[4-(3-phenoxyphenyl)-2-pyridinyl]phenoxy]aniline
• PubChem CID: 168758393
• Molecular Formula: C35H30N4O2+2
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.24
• IUPAC Name: N,N-dimethyl-3-(3-methylimidazole-1,3-diium-1-yl)-5-[3-[4-(3-phenoxyphenyl)-2-pyridinyl]phenoxy]aniline
• SMILES: CN(C)c1cc(Oc2cccc(-c3cc(-c4cccc(Oc5ccccc5)c4)ccn3)c2)cc([N+]2=C=[N+](C)C=C2)c1
• InChI: InChI=1S/C35H30N4O2/c1-37(2)29-22-30(39-18-17-38(3)25-39)24-34(23-29)41-33-14-8-10-28(20-33)35-21-27(15-16-36-35)26-9-7-13-32(19-26)40-31-11-5-4-6-12-31/h4-24H,1-3H3/q+2
• InChIKey: KINPCXIRUQRKQP-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 40.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(3-methylimidazole-1,3-diium-1-yl)-5-[3-[4-(3-phenoxyphenyl)-2-pyridinyl]phenoxy]aniline?

The IUPAC name of N,N-dimethyl-3-(3-methylimidazole-1,3-diium-1-yl)-5-[3-[4-(3-phenoxyphenyl)-2-pyridinyl]phenoxy]aniline (CID 168758393) is N,N-dimethyl-3-(3-methylimidazole-1,3-diium-1-yl)-5-[3-[4-(3-phenoxyphenyl)-2-pyridinyl]phenoxy]aniline.

What is the SMILES notation for N,N-dimethyl-3-(3-methylimidazole-1,3-diium-1-yl)-5-[3-[4-(3-phenoxyphenyl)-2-pyridinyl]phenoxy]aniline?

The canonical SMILES for N,N-dimethyl-3-(3-methylimidazole-1,3-diium-1-yl)-5-[3-[4-(3-phenoxyphenyl)-2-pyridinyl]phenoxy]aniline is CN(C)c1cc(Oc2cccc(-c3cc(-c4cccc(Oc5ccccc5)c4)ccn3)c2)cc([N+]2=C=[N+](C)C=C2)c1.

What is the InChIKey of N,N-dimethyl-3-(3-methylimidazole-1,3-diium-1-yl)-5-[3-[4-(3-phenoxyphenyl)-2-pyridinyl]phenoxy]aniline?

The InChIKey is KINPCXIRUQRKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O2/c1-37(2)29-22-30(39-18-17-38(3)25-39)24-34(23-29)41-33-14-8-10-28(20-33)35-21-27(15-16-36-35)26-9-7-13-32(19-26)40-31-11-5-4-6-12-31/h4-24H,1-3H3/q+2.

What are the key properties of N,N-dimethyl-3-(3-methylimidazole-1,3-diium-1-yl)-5-[3-[4-(3-phenoxyphenyl)-2-pyridinyl]phenoxy]aniline?

N,N-dimethyl-3-(3-methylimidazole-1,3-diium-1-yl)-5-[3-[4-(3-phenoxyphenyl)-2-pyridinyl]phenoxy]aniline has a molecular weight of 538.65 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-(3-methylimidazole-1,3-diium-1-yl)-5-[3-[4-(3-phenoxyphenyl)-2-pyridinyl]phenoxy]aniline is sourced from PubChem (CID 168758393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).