dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium

C31H64NO+ — CID 174335727

IUPACdodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](CC)(CCCCCCCCCCCC)CC1CO1
InChIInChI=1S/C31H64NO/c1-4-7-9-11-13-15-17-18-20-22-24-26-28-32(6-3,29-31-30-33-31)27-25-23-21-19-16-14-12-10-8-5-2/h31H,4-30H2,1-3H3/q+1
InChIKeyQZMKDUJBDSCGSR-UHFFFAOYSA-N
MW466.86 g/mol
LogP9.84
Rot. Bonds27

About dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium

dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium (PubChem CID 174335727) has the molecular formula C31H64NO+ and a molecular weight of 466.86 g/mol. Its IUPAC name is dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium.

Molecular Properties

Compound Namedodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium
PubChem CID174335727
Molecular FormulaC31H64NO+
Molecular Weight466.86 g/mol
Exact Mass466.50
IUPAC Namedodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](CC)(CCCCCCCCCCCC)CC1CO1
InChIInChI=1S/C31H64NO/c1-4-7-9-11-13-15-17-18-20-22-24-26-28-32(6-3,29-31-30-33-31)27-25-23-21-19-16-14-12-10-8-5-2/h31H,4-30H2,1-3H3/q+1
InChIKeyQZMKDUJBDSCGSR-UHFFFAOYSA-N
XLogP9.84
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.86
LogP ≤ 59.84
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

methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium chloride
CID 57483147
dodecyl-methyl-(oxiran-2-ylmethyl)-tetradecylazanium chloride
CID 174322238
dibutyl-oct-7-enyl-(oxiran-2-ylmethyl)azanium
CID 101275029
diethyl-[(E)-non-2-enyl]-(oxiran-2-ylmethyl)azanium
CID 101275039
triethyl(tetradecyl)azanium
CID 28911
dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium
CID 102081750
diethyl-di(pentadecyl)azanium
CID 14009104
diethyl-di(icosyl)azanium
CID 14009114
didecyl-ethyl-octylazanium
CID 172694602
oct-7-enyl-(oxiran-2-ylmethyl)-dipropylazanium
CID 101275022
dibutyl-[(E)-oct-2-enyl]-(oxiran-2-ylmethyl)azanium
CID 101275024
triethyl-[4-(oxiran-2-yl)butyl]azanium chloride
CID 139897016

Frequently Asked Questions

What is the IUPAC name of dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium?
The IUPAC name of dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium (CID 174335727) is dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium.
What is the SMILES notation for dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium?
The canonical SMILES for dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium is CCCCCCCCCCCCCC[N+](CC)(CCCCCCCCCCCC)CC1CO1.
What is the InChIKey of dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium?
The InChIKey is QZMKDUJBDSCGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64NO/c1-4-7-9-11-13-15-17-18-20-22-24-26-28-32(6-3,29-31-30-33-31)27-25-23-21-19-16-14-12-10-8-5-2/h31H,4-30H2,1-3H3/q+1.
What are the key properties of dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium?
dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium has a molecular weight of 466.86 g/mol, XLogP of 9.84, 27 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-ethyl-(oxiran-2-ylmethyl)-tetradecylazanium is sourced from PubChem (CID 174335727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).