3-[[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanoyl]amino]propyl-[6-[3-(2,2-dimethylpropanoylamino)propyl-dimethylazaniumyl]hexyl]-dimethylazanium

C34H69N5O3+2 — CID 23546481

About 3-[[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanoyl]amino]propyl-[6-[3-(2,2-dimethylpropanoylamino)propyl-dimethylazaniumyl]hexyl]-dimethylazanium

3-[[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanoyl]amino]propyl-[6-[3-(2,2-dimethylpropanoylamino)propyl-dimethylazaniumyl]hexyl]-dimethylazanium (PubChem CID 23546481) has the molecular formula C34H69N5O3+2 and a molecular weight of 595.96 g/mol. Its IUPAC name is 3-[[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanoyl]amino]propyl-[6-[3-(2,2-dimethylpropanoylamino)propyl-dimethylazaniumyl]hexyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3-[[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanoyl]amino]propyl-[6-[3-(2,2-dimethylpropanoylamino)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
• PubChem CID: 23546481
• Molecular Formula: C34H69N5O3+2
• Molecular Weight: 595.96 g/mol
• Exact Mass: 595.54
• IUPAC Name: 3-[[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanoyl]amino]propyl-[6-[3-(2,2-dimethylpropanoylamino)propyl-dimethylazaniumyl]hexyl]-dimethylazanium
• SMILES: CC(CCCC(C)(C)C(=O)NCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCNC(=O)C(C)(C)C)N1CCCC1=O
• InChI: InChI=1S/C34H67N5O3/c1-29(37-24-16-20-30(37)40)19-15-21-34(5,6)32(42)36-23-18-28-39(9,10)26-14-12-11-13-25-38(7,8)27-17-22-35-31(41)33(2,3)4/h29H,11-28H2,1-10H3/p+2
• InChIKey: AVDTVYXCTYCSTG-UHFFFAOYSA-P
• XLogP: 4.97
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.96
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
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 3-[[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanoyl]amino]propyl-[6-[3-(2,2-dimethylpropanoylamino)propyl-dimethylazaniumyl]hexyl]-dimethylazanium?

The IUPAC name of 3-[[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanoyl]amino]propyl-[6-[3-(2,2-dimethylpropanoylamino)propyl-dimethylazaniumyl]hexyl]-dimethylazanium (CID 23546481) is 3-[[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanoyl]amino]propyl-[6-[3-(2,2-dimethylpropanoylamino)propyl-dimethylazaniumyl]hexyl]-dimethylazanium.

What is the SMILES notation for 3-[[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanoyl]amino]propyl-[6-[3-(2,2-dimethylpropanoylamino)propyl-dimethylazaniumyl]hexyl]-dimethylazanium?

The canonical SMILES for 3-[[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanoyl]amino]propyl-[6-[3-(2,2-dimethylpropanoylamino)propyl-dimethylazaniumyl]hexyl]-dimethylazanium is CC(CCCC(C)(C)C(=O)NCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCNC(=O)C(C)(C)C)N1CCCC1=O.

What is the InChIKey of 3-[[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanoyl]amino]propyl-[6-[3-(2,2-dimethylpropanoylamino)propyl-dimethylazaniumyl]hexyl]-dimethylazanium?

The InChIKey is AVDTVYXCTYCSTG-UHFFFAOYSA-P. The full InChI is InChI=1S/C34H67N5O3/c1-29(37-24-16-20-30(37)40)19-15-21-34(5,6)32(42)36-23-18-28-39(9,10)26-14-12-11-13-25-38(7,8)27-17-22-35-31(41)33(2,3)4/h29H,11-28H2,1-10H3/p+2.

What are the key properties of 3-[[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanoyl]amino]propyl-[6-[3-(2,2-dimethylpropanoylamino)propyl-dimethylazaniumyl]hexyl]-dimethylazanium?

3-[[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanoyl]amino]propyl-[6-[3-(2,2-dimethylpropanoylamino)propyl-dimethylazaniumyl]hexyl]-dimethylazanium has a molecular weight of 595.96 g/mol, XLogP of 4.97, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,2-dimethyl-6-(2-oxopyrrolidin-1-yl)heptanoyl]amino]propyl-[6-[3-(2,2-dimethylpropanoylamino)propyl-dimethylazaniumyl]hexyl]-dimethylazanium is sourced from PubChem (CID 23546481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).