[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium chloride

C21H44ClNO2 — CID 14889582

IUPAC[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium chloride
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C21H44NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(19-23)22(2,3)4;/h17-18,20-21,23-24H,5-16,19H2,1-4H3;1H/q+1;/p-1/b18-17+;/t20-,21+;/m0./s1
InChIKeyOBTLGDGOHFHYNH-DSQFUKAXSA-M
MW378.04 g/mol
LogP1.68
Rot. Bonds16

About [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium chloride

[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium chloride (PubChem CID 14889582) has the molecular formula C21H44ClNO2 and a molecular weight of 378.04 g/mol. Its IUPAC name is [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium chloride.

Molecular Properties

Compound Name[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium chloride
PubChem CID14889582
Molecular FormulaC21H44ClNO2
Molecular Weight378.04 g/mol
Exact Mass377.31
IUPAC Name[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium chloride
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C21H44NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(19-23)22(2,3)4;/h17-18,20-21,23-24H,5-16,19H2,1-4H3;1H/q+1;/p-1/b18-17+;/t20-,21+;/m0./s1
InChIKeyOBTLGDGOHFHYNH-DSQFUKAXSA-M
XLogP1.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.04
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium
CID 124542759
(2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 171149174
(E,2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 91886102
(E)-2-aminoheptadec-4-ene-1,3-diol
CID 14767873
(E,2S)-2-aminopentadec-4-ene-1,3-diol
CID 91746220
(E,2R,3R,4R)-octadec-5-ene-1,2,3,4-tetrol
CID 102459917
[(E,2S,3R)-1,3-dihydroxydodec-4-en-2-yl]azanium
CID 126961029
(E,2S)-dec-3-ene-1,2-diol
CID 101192698
undec-3-en-2-ol
CID 174515693
(Z,2R)-non-3-en-2-ol
CID 11040800
(E,2R,3R)-1,2-diaminooctadec-4-ene-1,3-diol
CID 140541829
2-[(E,2R,3S)-1,3-dihydroxyoctadec-4-en-2-yl]guanidine
CID 46832081

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium chloride?
The IUPAC name of [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium chloride (CID 14889582) is [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium chloride.
What is the SMILES notation for [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium chloride?
The canonical SMILES for [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium chloride is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)[N+](C)(C)C.[Cl-].
What is the InChIKey of [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium chloride?
The InChIKey is OBTLGDGOHFHYNH-DSQFUKAXSA-M. The full InChI is InChI=1S/C21H44NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)20(19-23)22(2,3)4;/h17-18,20-21,23-24H,5-16,19H2,1-4H3;1H/q+1;/p-1/b18-17+;/t20-,21+;/m0./s1.
What are the key properties of [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium chloride?
[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium chloride has a molecular weight of 378.04 g/mol, XLogP of 1.68, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-trimethylazanium chloride is sourced from PubChem (CID 14889582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).