1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride

C22H44ClNO2 — CID 174537940

IUPAC1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[N+](C)(C)C(C)O.[Cl-]
InChIInChI=1S/C22H44NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)23(3,4)21(2)24;/h12-13,21,24H,5-11,14-20H2,1-4H3;1H/q+1;/p-1/b13-12-;
InChIKeyPTNZGEUQQGSAIX-USGGBSEESA-M
MW390.05 g/mol
LogP2.97
Rot. Bonds16

About 1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride

1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride (PubChem CID 174537940) has the molecular formula C22H44ClNO2 and a molecular weight of 390.05 g/mol. Its IUPAC name is 1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride.

Molecular Properties

Compound Name1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride
PubChem CID174537940
Molecular FormulaC22H44ClNO2
Molecular Weight390.05 g/mol
Exact Mass389.31
IUPAC Name1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[N+](C)(C)C(C)O.[Cl-]
InChIInChI=1S/C22H44NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)23(3,4)21(2)24;/h12-13,21,24H,5-11,14-20H2,1-4H3;1H/q+1;/p-1/b13-12-;
InChIKeyPTNZGEUQQGSAIX-USGGBSEESA-M
XLogP2.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.05
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dihydroxy-methyl-octadec-9-enoylazanium chloride
CID 173430106
trimethyl(octadec-9-enoyl)azanium hydroxide
CID 173182408
tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate
CID 174779295
dimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride
CID 170160595
[(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride
CID 174902926
dibutyl-di(octadec-9-enoyl)azanium bromide
CID 173436023
tris((Z)-icos-9-enoic acid);yttrium
CID 155704235
(E)-triacont-15-ene-8,23-dione
CID 11849500
1-aminopropan-2-ol;(Z)-octadec-9-enamide
CID 174925516
heptakis(octadec-9-enoic acid);propane-1,2-diol
CID 173318203
2-hydroxypropyl-dimethyl-[[(Z)-octadec-9-enoyl]oxymethyl]azanium chloride
CID 141208202
dimethyl-octadec-9-enoyl-(2-octadec-9-enoyloxyacetyl)azanium chloride
CID 173081856

Frequently Asked Questions

What is the IUPAC name of 1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride?
The IUPAC name of 1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride (CID 174537940) is 1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride.
What is the SMILES notation for 1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride?
The canonical SMILES for 1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride is CCCCCCCC/C=C\CCCCCCCC(=O)[N+](C)(C)C(C)O.[Cl-].
What is the InChIKey of 1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride?
The InChIKey is PTNZGEUQQGSAIX-USGGBSEESA-M. The full InChI is InChI=1S/C22H44NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)23(3,4)21(2)24;/h12-13,21,24H,5-11,14-20H2,1-4H3;1H/q+1;/p-1/b13-12-;.
What are the key properties of 1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride?
1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride has a molecular weight of 390.05 g/mol, XLogP of 2.97, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride is sourced from PubChem (CID 174537940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).