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

C13H28NO+ — CID 19839328

IUPACdimethyl-octyl-(oxiran-2-ylmethyl)azanium
SMILESCCCCCCCC[N+](C)(C)CC1CO1
InChIInChI=1S/C13H28NO/c1-4-5-6-7-8-9-10-14(2,3)11-13-12-15-13/h13H,4-12H2,1-3H3/q+1
InChIKeyBJITZCDNULYGOW-UHFFFAOYSA-N
MW214.37 g/mol
LogP2.82
Rot. Bonds9

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

dimethyl-octyl-(oxiran-2-ylmethyl)azanium (PubChem CID 19839328) has the molecular formula C13H28NO+ and a molecular weight of 214.37 g/mol. Its IUPAC name is dimethyl-octyl-(oxiran-2-ylmethyl)azanium.

Molecular Properties

Compound Namedimethyl-octyl-(oxiran-2-ylmethyl)azanium
PubChem CID19839328
Molecular FormulaC13H28NO+
Molecular Weight214.37 g/mol
Exact Mass214.22
IUPAC Namedimethyl-octyl-(oxiran-2-ylmethyl)azanium
SMILESCCCCCCCC[N+](C)(C)CC1CO1
InChIInChI=1S/C13H28NO/c1-4-5-6-7-8-9-10-14(2,3)11-13-12-15-13/h13H,4-12H2,1-3H3/q+1
InChIKeyBJITZCDNULYGOW-UHFFFAOYSA-N
XLogP2.82
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 52.82
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

Distearyl epoxypropylmonium chloride
CID 57483147
Oxiranemethanamine, N,N-dibutyl-
CID 12401886
Oxiranemethanaminium, N,N-dimethyl-N-octadecyl-, chloride
CID 11567287
N,N-dimethyl-N-octadecyl-N-(1,2-epoxypropyl) ammonium chloride
CID 19885700
Triethyl(oxiran-2-ylmethyl)azanium
CID 20187635
N,N-dimethyl-N-dodecyl-N-(1,2-epoxypropyl) ammonium chloride
CID 87258353
Glycidyl dimethyl butyl ammonium chloride
CID 87701877
Glycidyl hexadecyl dimethylammonium chloride
CID 88225905
Glycidyl dodecyldimethyl-ammonium bromide
CID 129726115
N-octyl-N-(oxiran-2-ylmethyl)octan-1-amine
CID 20555417
N-dodecyl-N-(oxiran-2-ylmethyl)dodecan-1-amine
CID 88678513
Methyl-dioctadecyl-(oxiran-2-ylmethyl)azanium
CID 57483148

Frequently Asked Questions

What is the IUPAC name of dimethyl-octyl-(oxiran-2-ylmethyl)azanium?
The IUPAC name of dimethyl-octyl-(oxiran-2-ylmethyl)azanium (CID 19839328) is dimethyl-octyl-(oxiran-2-ylmethyl)azanium.
What is the SMILES notation for dimethyl-octyl-(oxiran-2-ylmethyl)azanium?
The canonical SMILES for dimethyl-octyl-(oxiran-2-ylmethyl)azanium is CCCCCCCC[N+](C)(C)CC1CO1.
What is the InChIKey of dimethyl-octyl-(oxiran-2-ylmethyl)azanium?
The InChIKey is BJITZCDNULYGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO/c1-4-5-6-7-8-9-10-14(2,3)11-13-12-15-13/h13H,4-12H2,1-3H3/q+1.
What are the key properties of dimethyl-octyl-(oxiran-2-ylmethyl)azanium?
dimethyl-octyl-(oxiran-2-ylmethyl)azanium has a molecular weight of 214.37 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octyl-(oxiran-2-ylmethyl)azanium is sourced from PubChem (CID 19839328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).