12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide

C31H61Br2N3O2 — CID 167613154

About 12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide

12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide (PubChem CID 167613154) has the molecular formula C31H61Br2N3O2 and a molecular weight of 667.66 g/mol. Its IUPAC name is 12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide.

Molecular Properties

• Compound Name: 12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide
• PubChem CID: 167613154
• Molecular Formula: C31H61Br2N3O2
• Molecular Weight: 667.66 g/mol
• Exact Mass: 665.31
• IUPAC Name: 12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide
• SMILES: C=C(C)C(=O)CCCC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)C(=C)C.[Br-].[Br-]
• InChI: InChI=1S/C31H60N3O2.2BrH/c1-28(2)30(35)22-17-20-26-33(5,6)24-18-15-13-11-9-10-12-14-16-19-25-34(7,8)27-21-23-32-31(36)29(3)4;;/h1,3,9-27H2,2,4-8H3;2*1H/q+1;;/p-1
• InChIKey: DYEGOPXPKCBGEE-UHFFFAOYSA-M
• XLogP: 0.45
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 24
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.66
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide?

The IUPAC name of 12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide (CID 167613154) is 12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide.

What is the SMILES notation for 12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide?

The canonical SMILES for 12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide is C=C(C)C(=O)CCCC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)C(=C)C.[Br-].[Br-].

What is the InChIKey of 12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide?

The InChIKey is DYEGOPXPKCBGEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H60N3O2.2BrH/c1-28(2)30(35)22-17-20-26-33(5,6)24-18-15-13-11-9-10-12-14-16-19-25-34(7,8)27-21-23-32-31(36)29(3)4;;/h1,3,9-27H2,2,4-8H3;2*1H/q+1;;/p-1.

What are the key properties of 12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide?

12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide has a molecular weight of 667.66 g/mol, XLogP of 0.45, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide is sourced from PubChem (CID 167613154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).