methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]phenyl]methyl]cyclohepta-1,3,5-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate

C28H34N6O2+2 — CID 166839782

About methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]phenyl]methyl]cyclohepta-1,3,5-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate

methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]phenyl]methyl]cyclohepta-1,3,5-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate (PubChem CID 166839782) has the molecular formula C28H34N6O2+2 and a molecular weight of 486.62 g/mol. Its IUPAC name is methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]phenyl]methyl]cyclohepta-1,3,5-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate.

Molecular Properties

• Compound Name: methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]phenyl]methyl]cyclohepta-1,3,5-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate
• PubChem CID: 166839782
• Molecular Formula: C28H34N6O2+2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.27
• IUPAC Name: methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]phenyl]methyl]cyclohepta-1,3,5-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate
• SMILES: CO/C(=N\C1=CC=C(Cc2ccc(/N=C(\OC)c3n(C)cc[n+]3C)cc2)C=CC1)c1n(C)cc[n+]1C
• InChI: InChI=1S/C28H34N6O2/c1-31-16-17-32(2)27(31)25(35-5)29-23-9-7-8-21(10-13-23)20-22-11-14-24(15-12-22)30-26(36-6)28-33(3)18-19-34(28)4/h7-8,10-19H,9,20H2,1-6H3/q+2/b29-25-,30-26-
• InChIKey: CJWFDYMGVNFRBE-IDDWGTJGSA-N
• XLogP: 3.14
• TPSA: 60.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]phenyl]methyl]cyclohepta-1,3,5-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate?

The IUPAC name of methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]phenyl]methyl]cyclohepta-1,3,5-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate (CID 166839782) is methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]phenyl]methyl]cyclohepta-1,3,5-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate.

What is the SMILES notation for methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]phenyl]methyl]cyclohepta-1,3,5-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate?

The canonical SMILES for methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]phenyl]methyl]cyclohepta-1,3,5-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate is CO/C(=N\C1=CC=C(Cc2ccc(/N=C(\OC)c3n(C)cc[n+]3C)cc2)C=CC1)c1n(C)cc[n+]1C.

What is the InChIKey of methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]phenyl]methyl]cyclohepta-1,3,5-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate?

The InChIKey is CJWFDYMGVNFRBE-IDDWGTJGSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-31-16-17-32(2)27(31)25(35-5)29-23-9-7-8-21(10-13-23)20-22-11-14-24(15-12-22)30-26(36-6)28-33(3)18-19-34(28)4/h7-8,10-19H,9,20H2,1-6H3/q+2/b29-25-,30-26-.

What are the key properties of methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]phenyl]methyl]cyclohepta-1,3,5-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate?

methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]phenyl]methyl]cyclohepta-1,3,5-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate has a molecular weight of 486.62 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[4-[[(1,3-dimethylimidazol-1-ium-2-yl)-methoxymethylidene]amino]phenyl]methyl]cyclohepta-1,3,5-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate is sourced from PubChem (CID 166839782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).