dimethyl-[2-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium

C34H68N4O2+2 — CID 19837411

About dimethyl-[2-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium

dimethyl-[2-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium (PubChem CID 19837411) has the molecular formula C34H68N4O2+2 and a molecular weight of 564.94 g/mol. Its IUPAC name is dimethyl-[2-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium.

Molecular Properties

• Compound Name: dimethyl-[2-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium
• PubChem CID: 19837411
• Molecular Formula: C34H68N4O2+2
• Molecular Weight: 564.94 g/mol
• Exact Mass: 564.53
• IUPAC Name: dimethyl-[2-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium
• SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(CN1CCCC1=O)C(C)C[N+](C)(C)CN1CCCC1=O
• InChI: InChI=1S/C34H68N4O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-38(5,31-36-27-23-25-34(36)40)32(2)29-37(3,4)30-35-26-22-24-33(35)39/h32H,6-31H2,1-5H3/q+2
• InChIKey: PFPPVXOANOLAED-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 24
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.94
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
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 dimethyl-[2-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium?

The IUPAC name of dimethyl-[2-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium (CID 19837411) is dimethyl-[2-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium.

What is the SMILES notation for dimethyl-[2-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium?

The canonical SMILES for dimethyl-[2-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium is CCCCCCCCCCCCCCCCCC[N+](C)(CN1CCCC1=O)C(C)C[N+](C)(C)CN1CCCC1=O.

What is the InChIKey of dimethyl-[2-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium?

The InChIKey is PFPPVXOANOLAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68N4O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-38(5,31-36-27-23-25-34(36)40)32(2)29-37(3,4)30-35-26-22-24-33(35)39/h32H,6-31H2,1-5H3/q+2.

What are the key properties of dimethyl-[2-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium?

dimethyl-[2-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium has a molecular weight of 564.94 g/mol, XLogP of 7.32, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[2-[methyl-octadecyl-[(2-oxopyrrolidin-1-yl)methyl]azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium is sourced from PubChem (CID 19837411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).