1-(2-methyl-4-oxidomorpholin-4-ium-4-yl)hexadecan-2-ol

C21H43NO3 — CID 54152059

IUPAC1-(2-methyl-4-oxidomorpholin-4-ium-4-yl)hexadecan-2-ol
SMILESCCCCCCCCCCCCCCC(O)C[N+]1([O-])CCOC(C)C1
InChIInChI=1S/C21H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(23)19-22(24)16-17-25-20(2)18-22/h20-21,23H,3-19H2,1-2H3
InChIKeyOIKYAYGZWXDXEB-UHFFFAOYSA-N
MW357.58 g/mol
LogP5.17
Rot. Bonds15

About 1-(2-methyl-4-oxidomorpholin-4-ium-4-yl)hexadecan-2-ol

1-(2-methyl-4-oxidomorpholin-4-ium-4-yl)hexadecan-2-ol (PubChem CID 54152059) has the molecular formula C21H43NO3 and a molecular weight of 357.58 g/mol. Its IUPAC name is 1-(2-methyl-4-oxidomorpholin-4-ium-4-yl)hexadecan-2-ol.

Molecular Properties

Compound Name1-(2-methyl-4-oxidomorpholin-4-ium-4-yl)hexadecan-2-ol
PubChem CID54152059
Molecular FormulaC21H43NO3
Molecular Weight357.58 g/mol
Exact Mass357.32
IUPAC Name1-(2-methyl-4-oxidomorpholin-4-ium-4-yl)hexadecan-2-ol
SMILESCCCCCCCCCCCCCCC(O)C[N+]1([O-])CCOC(C)C1
InChIInChI=1S/C21H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(23)19-22(24)16-17-25-20(2)18-22/h20-21,23H,3-19H2,1-2H3
InChIKeyOIKYAYGZWXDXEB-UHFFFAOYSA-N
XLogP5.17
TPSA52.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.58
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-hexyl-4-oxidomorpholin-4-ium
CID 155144383
nonacosane-7,20-diol
CID 174949468
(7R)-hexatriacontan-7-ol
CID 88529159
icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400
tetratetracontan-22-ol
CID 91434437
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705
1-(5-methyloxolan-3-yl)nonan-1-ol
CID 115783996
1-(2-methyloxolan-3-yl)heptan-1-ol
CID 115783418
(5S)-octadecan-5-ol
CID 98231191

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-oxidomorpholin-4-ium-4-yl)hexadecan-2-ol?
The IUPAC name of 1-(2-methyl-4-oxidomorpholin-4-ium-4-yl)hexadecan-2-ol (CID 54152059) is 1-(2-methyl-4-oxidomorpholin-4-ium-4-yl)hexadecan-2-ol.
What is the SMILES notation for 1-(2-methyl-4-oxidomorpholin-4-ium-4-yl)hexadecan-2-ol?
The canonical SMILES for 1-(2-methyl-4-oxidomorpholin-4-ium-4-yl)hexadecan-2-ol is CCCCCCCCCCCCCCC(O)C[N+]1([O-])CCOC(C)C1.
What is the InChIKey of 1-(2-methyl-4-oxidomorpholin-4-ium-4-yl)hexadecan-2-ol?
The InChIKey is OIKYAYGZWXDXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21(23)19-22(24)16-17-25-20(2)18-22/h20-21,23H,3-19H2,1-2H3.
What are the key properties of 1-(2-methyl-4-oxidomorpholin-4-ium-4-yl)hexadecan-2-ol?
1-(2-methyl-4-oxidomorpholin-4-ium-4-yl)hexadecan-2-ol has a molecular weight of 357.58 g/mol, XLogP of 5.17, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-oxidomorpholin-4-ium-4-yl)hexadecan-2-ol is sourced from PubChem (CID 54152059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).