1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-N-[2,6-di(propan-2-yl)phenyl]methanimine perchlorate

C40H54ClN3O4 — CID 139232834

About 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-N-[2,6-di(propan-2-yl)phenyl]methanimine perchlorate

1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-N-[2,6-di(propan-2-yl)phenyl]methanimine perchlorate (PubChem CID 139232834) has the molecular formula C40H54ClN3O4 and a molecular weight of 676.34 g/mol. Its IUPAC name is 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-N-[2,6-di(propan-2-yl)phenyl]methanimine perchlorate.

Molecular Properties

• Compound Name: 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-N-[2,6-di(propan-2-yl)phenyl]methanimine perchlorate
• PubChem CID: 139232834
• Molecular Formula: C40H54ClN3O4
• Molecular Weight: 676.34 g/mol
• Exact Mass: 675.38
• IUPAC Name: 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-N-[2,6-di(propan-2-yl)phenyl]methanimine perchlorate
• SMILES: CC(C)c1cccc(C(C)C)c1/N=C/c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C40H54N3.ClHO4/c1-25(2)31-16-13-17-32(26(3)4)38(31)41-24-37-42(39-33(27(5)6)18-14-19-34(39)28(7)8)22-23-43(37)40-35(29(9)10)20-15-21-36(40)30(11)12;2-1(3,4)5/h13-30H,1-12H3;(H,2,3,4,5)/q+1;/p-1/b41-24+
• InChIKey: PQSMYQVPPBCSMS-PRJJWYMSSA-M
• XLogP: 6.49
• TPSA: 113.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.34
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-N-[2,6-di(propan-2-yl)phenyl]methanimine perchlorate?

The IUPAC name of 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-N-[2,6-di(propan-2-yl)phenyl]methanimine perchlorate (CID 139232834) is 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-N-[2,6-di(propan-2-yl)phenyl]methanimine perchlorate.

What is the SMILES notation for 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-N-[2,6-di(propan-2-yl)phenyl]methanimine perchlorate?

The canonical SMILES for 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-N-[2,6-di(propan-2-yl)phenyl]methanimine perchlorate is CC(C)c1cccc(C(C)C)c1/N=C/c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-N-[2,6-di(propan-2-yl)phenyl]methanimine perchlorate?

The InChIKey is PQSMYQVPPBCSMS-PRJJWYMSSA-M. The full InChI is InChI=1S/C40H54N3.ClHO4/c1-25(2)31-16-13-17-32(26(3)4)38(31)41-24-37-42(39-33(27(5)6)18-14-19-34(39)28(7)8)22-23-43(37)40-35(29(9)10)20-15-21-36(40)30(11)12;2-1(3,4)5/h13-30H,1-12H3;(H,2,3,4,5)/q+1;/p-1/b41-24+;.

What are the key properties of 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-N-[2,6-di(propan-2-yl)phenyl]methanimine perchlorate?

1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-N-[2,6-di(propan-2-yl)phenyl]methanimine perchlorate has a molecular weight of 676.34 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-N-[2,6-di(propan-2-yl)phenyl]methanimine perchlorate is sourced from PubChem (CID 139232834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).