dimethyl-[3-[methyl-[(2-oxopyrrolidin-1-yl)methyl]-(3-tetradecoxypropyl)azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride

C33H66Cl2N4O3 — CID 19837425

About dimethyl-[3-[methyl-[(2-oxopyrrolidin-1-yl)methyl]-(3-tetradecoxypropyl)azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride

dimethyl-[3-[methyl-[(2-oxopyrrolidin-1-yl)methyl]-(3-tetradecoxypropyl)azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride (PubChem CID 19837425) has the molecular formula C33H66Cl2N4O3 and a molecular weight of 637.82 g/mol. Its IUPAC name is dimethyl-[3-[methyl-[(2-oxopyrrolidin-1-yl)methyl]-(3-tetradecoxypropyl)azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride.

Molecular Properties

• Compound Name: dimethyl-[3-[methyl-[(2-oxopyrrolidin-1-yl)methyl]-(3-tetradecoxypropyl)azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride
• PubChem CID: 19837425
• Molecular Formula: C33H66Cl2N4O3
• Molecular Weight: 637.82 g/mol
• Exact Mass: 636.45
• IUPAC Name: dimethyl-[3-[methyl-[(2-oxopyrrolidin-1-yl)methyl]-(3-tetradecoxypropyl)azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride
• SMILES: CCCCCCCCCCCCCCOCCC[N+](C)(CCC[N+](C)(C)CN1CCCC1=O)CN1CCCC1=O.[Cl-].[Cl-]
• InChI: InChI=1S/C33H66N4O3.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-28-40-29-20-27-37(4,31-35-24-18-22-33(35)39)26-19-25-36(2,3)30-34-23-17-21-32(34)38;;/h5-31H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: JOHGCGPUBQEKJG-UHFFFAOYSA-L
• XLogP: 0.18
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 25
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.82
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[3-[methyl-[(2-oxopyrrolidin-1-yl)methyl]-(3-tetradecoxypropyl)azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride?

The IUPAC name of dimethyl-[3-[methyl-[(2-oxopyrrolidin-1-yl)methyl]-(3-tetradecoxypropyl)azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride (CID 19837425) is dimethyl-[3-[methyl-[(2-oxopyrrolidin-1-yl)methyl]-(3-tetradecoxypropyl)azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride.

What is the SMILES notation for dimethyl-[3-[methyl-[(2-oxopyrrolidin-1-yl)methyl]-(3-tetradecoxypropyl)azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride?

The canonical SMILES for dimethyl-[3-[methyl-[(2-oxopyrrolidin-1-yl)methyl]-(3-tetradecoxypropyl)azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride is CCCCCCCCCCCCCCOCCC[N+](C)(CCC[N+](C)(C)CN1CCCC1=O)CN1CCCC1=O.[Cl-].[Cl-].

What is the InChIKey of dimethyl-[3-[methyl-[(2-oxopyrrolidin-1-yl)methyl]-(3-tetradecoxypropyl)azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride?

The InChIKey is JOHGCGPUBQEKJG-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H66N4O3.2ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-28-40-29-20-27-37(4,31-35-24-18-22-33(35)39)26-19-25-36(2,3)30-34-23-17-21-32(34)38;;/h5-31H2,1-4H3;2*1H/q+2;;/p-2.

What are the key properties of dimethyl-[3-[methyl-[(2-oxopyrrolidin-1-yl)methyl]-(3-tetradecoxypropyl)azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride?

dimethyl-[3-[methyl-[(2-oxopyrrolidin-1-yl)methyl]-(3-tetradecoxypropyl)azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride has a molecular weight of 637.82 g/mol, XLogP of 0.18, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[3-[methyl-[(2-oxopyrrolidin-1-yl)methyl]-(3-tetradecoxypropyl)azaniumyl]propyl]-[(2-oxopyrrolidin-1-yl)methyl]azanium dichloride is sourced from PubChem (CID 19837425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).