12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium

C36H76N4O2+2 — CID 134154384

About 12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium

12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium (PubChem CID 134154384) has the molecular formula C36H76N4O2+2 and a molecular weight of 597.03 g/mol. Its IUPAC name is 12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: 12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium
• PubChem CID: 134154384
• Molecular Formula: C36H76N4O2+2
• Molecular Weight: 597.03 g/mol
• Exact Mass: 596.60
• IUPAC Name: 12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium
• SMILES: CCCCCCCCNC(=O)C[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CC(=O)NCCCCCCCC
• InChI: InChI=1S/C36H74N4O2/c1-7-9-11-13-21-25-29-37-35(41)33-39(3,4)31-27-23-19-17-15-16-18-20-24-28-32-40(5,6)34-36(42)38-30-26-22-14-12-10-8-2/h7-34H2,1-6H3/p+2
• InChIKey: WKXUCNLGYQRRLT-UHFFFAOYSA-P
• XLogP: 7.99
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 31
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.03
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium?

The IUPAC name of 12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium (CID 134154384) is 12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium.

What is the SMILES notation for 12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium?

The canonical SMILES for 12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium is CCCCCCCCNC(=O)C[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CC(=O)NCCCCCCCC.

What is the InChIKey of 12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium?

The InChIKey is WKXUCNLGYQRRLT-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H74N4O2/c1-7-9-11-13-21-25-29-37-35(41)33-39(3,4)31-27-23-19-17-15-16-18-20-24-28-32-40(5,6)34-36(42)38-30-26-22-14-12-10-8-2/h7-34H2,1-6H3/p+2.

What are the key properties of 12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium?

12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium has a molecular weight of 597.03 g/mol, XLogP of 7.99, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 134154384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).