methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium

C40H82NO+ — CID 57483148

IUPACmethyl-dioctadecyl-(oxiran-2-ylmethyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CC1CO1
InChIInChI=1S/C40H82NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(3,38-40-39-42-40)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h40H,4-39H2,1-3H3/q+1
InChIKeyBKKXYGBTZZXEAX-UHFFFAOYSA-N
MW593.10 g/mol
LogP13.35
Rot. Bonds36

About methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium

methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium (PubChem CID 57483148) has the molecular formula C40H82NO+ and a molecular weight of 593.10 g/mol. Its IUPAC name is methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium.

Molecular Properties

Compound Namemethyl-dioctadecyl-(oxiran-2-ylmethyl)azanium
PubChem CID57483148
Molecular FormulaC40H82NO+
Molecular Weight593.10 g/mol
Exact Mass592.64
IUPAC Namemethyl-dioctadecyl-(oxiran-2-ylmethyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CC1CO1
InChIInChI=1S/C40H82NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(3,38-40-39-42-40)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h40H,4-39H2,1-3H3/q+1
InChIKeyBKKXYGBTZZXEAX-UHFFFAOYSA-N
XLogP13.35
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.10
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium?
The IUPAC name of methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium (CID 57483148) is methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium.
What is the SMILES notation for methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium?
The canonical SMILES for methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium is CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CC1CO1.
What is the InChIKey of methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium?
The InChIKey is BKKXYGBTZZXEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(3,38-40-39-42-40)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h40H,4-39H2,1-3H3/q+1.
What are the key properties of methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium?
methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium has a molecular weight of 593.10 g/mol, XLogP of 13.35, 36 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium is sourced from PubChem (CID 57483148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).