dimethyl-octadecanoyl-(oxiran-2-ylmethyl)azanium

C23H46NO2+ — CID 172728138

IUPACdimethyl-octadecanoyl-(oxiran-2-ylmethyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)[N+](C)(C)CC1CO1
InChIInChI=1S/C23H46NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)24(2,3)20-22-21-26-22/h22H,4-21H2,1-3H3/q+1
InChIKeyHKRJFKCHGBCUTA-UHFFFAOYSA-N
MW368.63 g/mol
LogP6.25
Rot. Bonds18

About dimethyl-octadecanoyl-(oxiran-2-ylmethyl)azanium

dimethyl-octadecanoyl-(oxiran-2-ylmethyl)azanium (PubChem CID 172728138) has the molecular formula C23H46NO2+ and a molecular weight of 368.63 g/mol. Its IUPAC name is dimethyl-octadecanoyl-(oxiran-2-ylmethyl)azanium.

Molecular Properties

Compound Namedimethyl-octadecanoyl-(oxiran-2-ylmethyl)azanium
PubChem CID172728138
Molecular FormulaC23H46NO2+
Molecular Weight368.63 g/mol
Exact Mass368.35
IUPAC Namedimethyl-octadecanoyl-(oxiran-2-ylmethyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)[N+](C)(C)CC1CO1
InChIInChI=1S/C23H46NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)24(2,3)20-22-21-26-22/h22H,4-21H2,1-3H3/q+1
InChIKeyHKRJFKCHGBCUTA-UHFFFAOYSA-N
XLogP6.25
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 56.25
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl-dimethyl-tetradecanoylazanium chloride
CID 142704587
di(dodecanoyl)-dimethylazanium
CID 46207720
2-hydroxyethyl-dimethyl-octadecanoylazanium
CID 21145645
ethyl-dimethyl-octadecanoylazanium;sulfuric acid
CID 174382530
methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium chloride
CID 57483147
dodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride
CID 174322238
1-[(2R)-oxiran-2-yl]hexan-1-one
CID 177406041
docosanoic acid;2-methyloxirane
CID 159912767
dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium
CID 174335727
ethyl-tri(octanoyl)azanium
CID 88828447
hexyl 7-(oxiran-2-yl)heptanoate
CID 170189676
octadec-9-enoic acid;oxiran-2-ylmethanol
CID 173054254

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecanoyl-(oxiran-2-ylmethyl)azanium?
The IUPAC name of dimethyl-octadecanoyl-(oxiran-2-ylmethyl)azanium (CID 172728138) is dimethyl-octadecanoyl-(oxiran-2-ylmethyl)azanium.
What is the SMILES notation for dimethyl-octadecanoyl-(oxiran-2-ylmethyl)azanium?
The canonical SMILES for dimethyl-octadecanoyl-(oxiran-2-ylmethyl)azanium is CCCCCCCCCCCCCCCCCC(=O)[N+](C)(C)CC1CO1.
What is the InChIKey of dimethyl-octadecanoyl-(oxiran-2-ylmethyl)azanium?
The InChIKey is HKRJFKCHGBCUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)24(2,3)20-22-21-26-22/h22H,4-21H2,1-3H3/q+1.
What are the key properties of dimethyl-octadecanoyl-(oxiran-2-ylmethyl)azanium?
dimethyl-octadecanoyl-(oxiran-2-ylmethyl)azanium has a molecular weight of 368.63 g/mol, XLogP of 6.25, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecanoyl-(oxiran-2-ylmethyl)azanium is sourced from PubChem (CID 172728138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).