2,3-dihydroxypropyl-[(Z)-octadec-9-enyl]azanium

C21H44NO2+ — CID 153490336

IUPAC2,3-dihydroxypropyl-[(Z)-octadec-9-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC[NH2+]CC(O)CO
InChIInChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21(24)20-23/h9-10,21-24H,2-8,11-20H2,1H3/p+1/b10-9-
InChIKeyVLPKQAAYUPRAQJ-KTKRTIGZSA-O
MW342.59 g/mol
LogP3.94
Rot. Bonds19

About 2,3-dihydroxypropyl-[(Z)-octadec-9-enyl]azanium

2,3-dihydroxypropyl-[(Z)-octadec-9-enyl]azanium (PubChem CID 153490336) has the molecular formula C21H44NO2+ and a molecular weight of 342.59 g/mol. Its IUPAC name is 2,3-dihydroxypropyl-[(Z)-octadec-9-enyl]azanium.

Molecular Properties

Compound Name2,3-dihydroxypropyl-[(Z)-octadec-9-enyl]azanium
PubChem CID153490336
Molecular FormulaC21H44NO2+
Molecular Weight342.59 g/mol
Exact Mass342.34
IUPAC Name2,3-dihydroxypropyl-[(Z)-octadec-9-enyl]azanium
SMILESCCCCCCCC/C=C\CCCCCCCC[NH2+]CC(O)CO
InChIInChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21(24)20-23/h9-10,21-24H,2-8,11-20H2,1H3/p+1/b10-9-
InChIKeyVLPKQAAYUPRAQJ-KTKRTIGZSA-O
XLogP3.94
TPSA57.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.59
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl-[(Z)-octadec-9-enyl]azanium?
The IUPAC name of 2,3-dihydroxypropyl-[(Z)-octadec-9-enyl]azanium (CID 153490336) is 2,3-dihydroxypropyl-[(Z)-octadec-9-enyl]azanium.
What is the SMILES notation for 2,3-dihydroxypropyl-[(Z)-octadec-9-enyl]azanium?
The canonical SMILES for 2,3-dihydroxypropyl-[(Z)-octadec-9-enyl]azanium is CCCCCCCC/C=C\CCCCCCCC[NH2+]CC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl-[(Z)-octadec-9-enyl]azanium?
The InChIKey is VLPKQAAYUPRAQJ-KTKRTIGZSA-O. The full InChI is InChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21(24)20-23/h9-10,21-24H,2-8,11-20H2,1H3/p+1/b10-9-.
What are the key properties of 2,3-dihydroxypropyl-[(Z)-octadec-9-enyl]azanium?
2,3-dihydroxypropyl-[(Z)-octadec-9-enyl]azanium has a molecular weight of 342.59 g/mol, XLogP of 3.94, 19 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl-[(Z)-octadec-9-enyl]azanium is sourced from PubChem (CID 153490336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).