Ammonium, trimethylenebis(1-methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)propyl)bis(dimethyl-, dibromide, dihydrate

C33H64Br2N2 — CID 48073

About Ammonium, trimethylenebis(1-methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)propyl)bis(dimethyl-, dibromide, dihydrate

Ammonium, trimethylenebis(1-methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)propyl)bis(dimethyl-, dibromide, dihydrate (PubChem CID 48073) has the molecular formula C33H64Br2N2 and a molecular weight of 648.70 g/mol. Its IUPAC name is 3-[dimethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]propyl-dimethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide.

Molecular Properties

• Compound Name: Ammonium, trimethylenebis(1-methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)propyl)bis(dimethyl-, dibromide, dihydrate
• PubChem CID: 48073
• Molecular Formula: C33H64Br2N2
• Molecular Weight: 648.70 g/mol
• Exact Mass: 648.34
• IUPAC Name: 3-[dimethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azaniumyl]propyl-dimethyl-[4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl]azanium dibromide
• SMILES: CC1=C(C(CCC1)(C)C)CCC(C)[N+](C)(C)CCC[N+](C)(C)C(C)CCC2=C(CCCC2(C)C)C.[Br-].[Br-]
• InChIKey: FATOUCXKYXMOKY-UHFFFAOYSA-L
• XLogP: N/A
• TPSA: 0.00 Ų
• H-Bond Donors: 0
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: 698

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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