dihydroxy-methyl-octadec-9-enoylazanium chloride

C19H38ClNO3 — CID 173430106

IUPACdihydroxy-methyl-octadec-9-enoylazanium chloride
SMILESCCCCCCCCC=CCCCCCCCC(=O)[N+](C)(O)O.[Cl-]
InChIInChI=1S/C19H38NO3.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(2,22)23;/h10-11,22-23H,3-9,12-18H2,1-2H3;1H/q+1;/p-1
InChIKeyFPZGJCZUVJMHJZ-UHFFFAOYSA-M
MW363.97 g/mol
LogP2.78
Rot. Bonds15

About dihydroxy-methyl-octadec-9-enoylazanium chloride

dihydroxy-methyl-octadec-9-enoylazanium chloride (PubChem CID 173430106) has the molecular formula C19H38ClNO3 and a molecular weight of 363.97 g/mol. Its IUPAC name is dihydroxy-methyl-octadec-9-enoylazanium chloride.

Molecular Properties

Compound Namedihydroxy-methyl-octadec-9-enoylazanium chloride
PubChem CID173430106
Molecular FormulaC19H38ClNO3
Molecular Weight363.97 g/mol
Exact Mass363.25
IUPAC Namedihydroxy-methyl-octadec-9-enoylazanium chloride
SMILESCCCCCCCCC=CCCCCCCCC(=O)[N+](C)(O)O.[Cl-]
InChIInChI=1S/C19H38NO3.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(2,22)23;/h10-11,22-23H,3-9,12-18H2,1-2H3;1H/q+1;/p-1
InChIKeyFPZGJCZUVJMHJZ-UHFFFAOYSA-M
XLogP2.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.97
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl(octadec-9-enoyl)azanium hydroxide
CID 173182408
1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride
CID 174537940
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
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848
potassium;hydride;(Z)-tetracos-15-enoic acid
CID 174974374
hexadecanoyl octadec-9-enoate
CID 54275429

Frequently Asked Questions

What is the IUPAC name of dihydroxy-methyl-octadec-9-enoylazanium chloride?
The IUPAC name of dihydroxy-methyl-octadec-9-enoylazanium chloride (CID 173430106) is dihydroxy-methyl-octadec-9-enoylazanium chloride.
What is the SMILES notation for dihydroxy-methyl-octadec-9-enoylazanium chloride?
The canonical SMILES for dihydroxy-methyl-octadec-9-enoylazanium chloride is CCCCCCCCC=CCCCCCCCC(=O)[N+](C)(O)O.[Cl-].
What is the InChIKey of dihydroxy-methyl-octadec-9-enoylazanium chloride?
The InChIKey is FPZGJCZUVJMHJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H38NO3.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(2,22)23;/h10-11,22-23H,3-9,12-18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of dihydroxy-methyl-octadec-9-enoylazanium chloride?
dihydroxy-methyl-octadec-9-enoylazanium chloride has a molecular weight of 363.97 g/mol, XLogP of 2.78, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-methyl-octadec-9-enoylazanium chloride is sourced from PubChem (CID 173430106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).