2-hydroxypropyl-dimethyl-[[(Z)-octadec-9-enoyl]oxymethyl]azanium chloride

C24H48ClNO3 — CID 141208202

IUPAC2-hydroxypropyl-dimethyl-[[(Z)-octadec-9-enoyl]oxymethyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[N+](C)(C)CC(C)O.[Cl-]
InChIInChI=1S/C24H48NO3.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)28-22-25(3,4)21-23(2)26;/h12-13,23,26H,5-11,14-22H2,1-4H3;1H/q+1;/p-1/b13-12-;
InChIKeyNSDPEBNMCOFKKG-USGGBSEESA-M
MW434.11 g/mol
LogP2.99
Rot. Bonds19

About 2-hydroxypropyl-dimethyl-[[(Z)-octadec-9-enoyl]oxymethyl]azanium chloride

2-hydroxypropyl-dimethyl-[[(Z)-octadec-9-enoyl]oxymethyl]azanium chloride (PubChem CID 141208202) has the molecular formula C24H48ClNO3 and a molecular weight of 434.11 g/mol. Its IUPAC name is 2-hydroxypropyl-dimethyl-[[(Z)-octadec-9-enoyl]oxymethyl]azanium chloride.

Molecular Properties

Compound Name2-hydroxypropyl-dimethyl-[[(Z)-octadec-9-enoyl]oxymethyl]azanium chloride
PubChem CID141208202
Molecular FormulaC24H48ClNO3
Molecular Weight434.11 g/mol
Exact Mass433.33
IUPAC Name2-hydroxypropyl-dimethyl-[[(Z)-octadec-9-enoyl]oxymethyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[N+](C)(C)CC(C)O.[Cl-]
InChIInChI=1S/C24H48NO3.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)28-22-25(3,4)21-23(2)26;/h12-13,23,26H,5-11,14-22H2,1-4H3;1H/q+1;/p-1/b13-12-;
InChIKeyNSDPEBNMCOFKKG-USGGBSEESA-M
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.11
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-methylpropyl (E)-octadec-10-enoate
CID 21291237
trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride
CID 137356256
[1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride
CID 134205318
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762
[(2S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801890
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
CID 5363257
[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
CID 24802520
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl-dimethyl-[[(Z)-octadec-9-enoyl]oxymethyl]azanium chloride?
The IUPAC name of 2-hydroxypropyl-dimethyl-[[(Z)-octadec-9-enoyl]oxymethyl]azanium chloride (CID 141208202) is 2-hydroxypropyl-dimethyl-[[(Z)-octadec-9-enoyl]oxymethyl]azanium chloride.
What is the SMILES notation for 2-hydroxypropyl-dimethyl-[[(Z)-octadec-9-enoyl]oxymethyl]azanium chloride?
The canonical SMILES for 2-hydroxypropyl-dimethyl-[[(Z)-octadec-9-enoyl]oxymethyl]azanium chloride is CCCCCCCC/C=C\CCCCCCCC(=O)OC[N+](C)(C)CC(C)O.[Cl-].
What is the InChIKey of 2-hydroxypropyl-dimethyl-[[(Z)-octadec-9-enoyl]oxymethyl]azanium chloride?
The InChIKey is NSDPEBNMCOFKKG-USGGBSEESA-M. The full InChI is InChI=1S/C24H48NO3.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)28-22-25(3,4)21-23(2)26;/h12-13,23,26H,5-11,14-22H2,1-4H3;1H/q+1;/p-1/b13-12-;.
What are the key properties of 2-hydroxypropyl-dimethyl-[[(Z)-octadec-9-enoyl]oxymethyl]azanium chloride?
2-hydroxypropyl-dimethyl-[[(Z)-octadec-9-enoyl]oxymethyl]azanium chloride has a molecular weight of 434.11 g/mol, XLogP of 2.99, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl-dimethyl-[[(Z)-octadec-9-enoyl]oxymethyl]azanium chloride is sourced from PubChem (CID 141208202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).