Ammonium, ethylenebis(iminocarbonylmethylene)bis(1-methyl-3-(2,2,6-trimethylcyclohexyl)propyl)bis(dimethyl-, dichloride

C36H72Cl2N4O2 — CID 48834

About Ammonium, ethylenebis(iminocarbonylmethylene)bis(1-methyl-3-(2,2,6-trimethylcyclohexyl)propyl)bis(dimethyl-, dichloride

Ammonium, ethylenebis(iminocarbonylmethylene)bis(1-methyl-3-(2,2,6-trimethylcyclohexyl)propyl)bis(dimethyl-, dichloride (PubChem CID 48834) has the molecular formula C36H72Cl2N4O2 and a molecular weight of 663.90 g/mol. Its IUPAC name is [2-[2-[[2-[dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azaniumyl]acetyl]amino]ethylamino]-2-oxoethyl]-dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azanium dichloride.

Molecular Properties

• Compound Name: Ammonium, ethylenebis(iminocarbonylmethylene)bis(1-methyl-3-(2,2,6-trimethylcyclohexyl)propyl)bis(dimethyl-, dichloride
• PubChem CID: 48834
• Molecular Formula: C36H72Cl2N4O2
• Molecular Weight: 663.90 g/mol
• Exact Mass: 662.50
• IUPAC Name: [2-[2-[[2-[dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azaniumyl]acetyl]amino]ethylamino]-2-oxoethyl]-dimethyl-[4-(2,2,6-trimethylcyclohexyl)butan-2-yl]azanium dichloride
• SMILES: CC1CCCC(C1CCC(C)[N+](C)(C)CC(=O)NCCNC(=O)C[N+](C)(C)C(C)CCC2C(CCCC2(C)C)C)(C)C.[Cl-].[Cl-]
• InChIKey: IIPAQNHNCJWMTQ-UHFFFAOYSA-N
• XLogP: N/A
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: 794

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}