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

C40H82ClNO — CID 57483147

IUPACmethyl-dioctadecyl-(oxiran-2-ylmethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CC1CO1.[Cl-]
InChIInChI=1S/C40H82NO.ClH/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;1H/q+1;/p-1
InChIKeySWNGALCHGNUWKW-UHFFFAOYSA-M
MW628.56 g/mol
LogP10.36
Rot. Bonds36

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

methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium chloride (PubChem CID 57483147) has the molecular formula C40H82ClNO and a molecular weight of 628.56 g/mol. Its IUPAC name is methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium chloride.

Molecular Properties

Compound Namemethyl-dioctadecyl-(oxiran-2-ylmethyl)azanium chloride
PubChem CID57483147
Molecular FormulaC40H82ClNO
Molecular Weight628.56 g/mol
Exact Mass627.61
IUPAC Namemethyl-dioctadecyl-(oxiran-2-ylmethyl)azanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CC1CO1.[Cl-]
InChIInChI=1S/C40H82NO.ClH/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;1H/q+1;/p-1
InChIKeySWNGALCHGNUWKW-UHFFFAOYSA-M
XLogP10.36
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.56
LogP ≤ 510.36
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'}

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Related Compounds

dodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride
CID 174322238
butyl-methyl-bis(oxiran-2-ylmethyl)azanium iodide
CID 88835629
didecyl-methyl-[2-(oxiran-2-yl)ethyl]azanium
CID 19839222
dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium
CID 174335727
methyl(trioctyl)azanium;chloride;hydrochloride
CID 172818491
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
docosyl-diethyl-methylazanium chloride
CID 87975854
butyl-dodecyl-methyl-octylazanium
CID 71382086
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
methyl-tri(nonyl)azanium iodide
CID 88652767

Frequently Asked Questions

What is the IUPAC name of methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium chloride?
The IUPAC name of methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium chloride (CID 57483147) is methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium chloride.
What is the SMILES notation for methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium chloride?
The canonical SMILES for methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium chloride is CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CC1CO1.[Cl-].
What is the InChIKey of methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium chloride?
The InChIKey is SWNGALCHGNUWKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H82NO.ClH/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;1H/q+1;/p-1.
What are the key properties of methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium chloride?
methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium chloride has a molecular weight of 628.56 g/mol, XLogP of 10.36, 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 chloride is sourced from PubChem (CID 57483147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).