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

C20H42NO2+ — CID 162639991

IUPAC[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-dimethylazanium
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)[NH+](C)C
InChIInChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/p+1/b17-16+/t19-,20+/m0/s1
InChIKeyYRXOQXUDKDCXME-YIVRLKKSSA-O
MW328.56 g/mol
LogP3.11
Rot. Bonds16

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

[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-dimethylazanium (PubChem CID 162639991) has the molecular formula C20H42NO2+ and a molecular weight of 328.56 g/mol. Its IUPAC name is [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-dimethylazanium.

Molecular Properties

Compound Name[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-dimethylazanium
PubChem CID162639991
Molecular FormulaC20H42NO2+
Molecular Weight328.56 g/mol
Exact Mass328.32
IUPAC Name[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-dimethylazanium
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)[NH+](C)C
InChIInChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/p+1/b17-16+/t19-,20+/m0/s1
InChIKeyYRXOQXUDKDCXME-YIVRLKKSSA-O
XLogP3.11
TPSA44.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.56
LogP ≤ 53.11
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]-dimethylazanium?
The IUPAC name of [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-dimethylazanium (CID 162639991) is [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-dimethylazanium.
What is the SMILES notation for [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-dimethylazanium?
The canonical SMILES for [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-dimethylazanium is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)[NH+](C)C.
What is the InChIKey of [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-dimethylazanium?
The InChIKey is YRXOQXUDKDCXME-YIVRLKKSSA-O. The full InChI is InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/p+1/b17-16+/t19-,20+/m0/s1.
What are the key properties of [(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-dimethylazanium?
[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-dimethylazanium has a molecular weight of 328.56 g/mol, XLogP of 3.11, 16 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]-dimethylazanium is sourced from PubChem (CID 162639991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).