[3-(dimethylazaniumyl)-2-tetracosanoyloxypropyl]-trimethylazanium

C32H68N2O2+2 — CID 71463433

IUPAC[3-(dimethylazaniumyl)-2-tetracosanoyloxypropyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C[NH+](C)C)C[N+](C)(C)C
InChIInChI=1S/C32H67N2O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(35)36-31(29-33(2)3)30-34(4,5)6/h31H,7-30H2,1-6H3/q+1/p+1
InChIKeyIHTVUEACDXXZHI-UHFFFAOYSA-O
MW512.91 g/mol
LogP7.35
Rot. Bonds27

About [3-(dimethylazaniumyl)-2-tetracosanoyloxypropyl]-trimethylazanium

[3-(dimethylazaniumyl)-2-tetracosanoyloxypropyl]-trimethylazanium (PubChem CID 71463433) has the molecular formula C32H68N2O2+2 and a molecular weight of 512.91 g/mol. Its IUPAC name is [3-(dimethylazaniumyl)-2-tetracosanoyloxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(dimethylazaniumyl)-2-tetracosanoyloxypropyl]-trimethylazanium
PubChem CID71463433
Molecular FormulaC32H68N2O2+2
Molecular Weight512.91 g/mol
Exact Mass512.53
IUPAC Name[3-(dimethylazaniumyl)-2-tetracosanoyloxypropyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C[NH+](C)C)C[N+](C)(C)C
InChIInChI=1S/C32H67N2O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(35)36-31(29-33(2)3)30-34(4,5)6/h31H,7-30H2,1-6H3/q+1/p+1
InChIKeyIHTVUEACDXXZHI-UHFFFAOYSA-O
XLogP7.35
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.91
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylazaniumyl)-2-tetracosanoyloxypropyl]-trimethylazanium?
The IUPAC name of [3-(dimethylazaniumyl)-2-tetracosanoyloxypropyl]-trimethylazanium (CID 71463433) is [3-(dimethylazaniumyl)-2-tetracosanoyloxypropyl]-trimethylazanium.
What is the SMILES notation for [3-(dimethylazaniumyl)-2-tetracosanoyloxypropyl]-trimethylazanium?
The canonical SMILES for [3-(dimethylazaniumyl)-2-tetracosanoyloxypropyl]-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C[NH+](C)C)C[N+](C)(C)C.
What is the InChIKey of [3-(dimethylazaniumyl)-2-tetracosanoyloxypropyl]-trimethylazanium?
The InChIKey is IHTVUEACDXXZHI-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H67N2O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(35)36-31(29-33(2)3)30-34(4,5)6/h31H,7-30H2,1-6H3/q+1/p+1.
What are the key properties of [3-(dimethylazaniumyl)-2-tetracosanoyloxypropyl]-trimethylazanium?
[3-(dimethylazaniumyl)-2-tetracosanoyloxypropyl]-trimethylazanium has a molecular weight of 512.91 g/mol, XLogP of 7.35, 27 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylazaniumyl)-2-tetracosanoyloxypropyl]-trimethylazanium is sourced from PubChem (CID 71463433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).