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

C18H38NO2+ — CID 46878424

IUPAC[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]azanium
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO
InChIInChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1
InChIKeyWWUZIQQURGPMPG-KRWOKUGFSA-O
MW300.51 g/mol
LogP3.21
Rot. Bonds15

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

[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]azanium (PubChem CID 46878424) has the molecular formula C18H38NO2+ and a molecular weight of 300.51 g/mol. Its IUPAC name is [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]azanium.

Molecular Properties

Compound Name[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]azanium
PubChem CID46878424
Molecular FormulaC18H38NO2+
Molecular Weight300.51 g/mol
Exact Mass300.29
IUPAC Name[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]azanium
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO
InChIInChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1
InChIKeyWWUZIQQURGPMPG-KRWOKUGFSA-O
XLogP3.21
TPSA68.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 53.21
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 [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]azanium?
The IUPAC name of [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]azanium (CID 46878424) is [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]azanium.
What is the SMILES notation for [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]azanium?
The canonical SMILES for [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]azanium is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO.
What is the InChIKey of [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]azanium?
The InChIKey is WWUZIQQURGPMPG-KRWOKUGFSA-O. The full InChI is InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1.
What are the key properties of [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]azanium?
[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]azanium has a molecular weight of 300.51 g/mol, XLogP of 3.21, 15 rotatable bonds, 3 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]azanium is sourced from PubChem (CID 46878424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).