[(Z)-20-hydroxy-18-(2-hydroxyethyl)icos-9-enyl]-methylazanium chloride

C23H48ClNO2 — CID 131714241

IUPAC[(Z)-20-hydroxy-18-(2-hydroxyethyl)icos-9-enyl]-methylazanium chloride
SMILESC[NH2+]CCCCCCCC/C=C\CCCCCCCC(CCO)CCO.[Cl-]
InChIInChI=1S/C23H47NO2.ClH/c1-24-20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-23(18-21-25)19-22-26;/h2-3,23-26H,4-22H2,1H3;1H/b3-2-;
InChIKeyASPYWJAPBUJVPY-OLGQORCHSA-N
MW406.10 g/mol
LogP1.58
Rot. Bonds21

About [(Z)-20-hydroxy-18-(2-hydroxyethyl)icos-9-enyl]-methylazanium chloride

[(Z)-20-hydroxy-18-(2-hydroxyethyl)icos-9-enyl]-methylazanium chloride (PubChem CID 131714241) has the molecular formula C23H48ClNO2 and a molecular weight of 406.10 g/mol. Its IUPAC name is [(Z)-20-hydroxy-18-(2-hydroxyethyl)icos-9-enyl]-methylazanium chloride.

Molecular Properties

Compound Name[(Z)-20-hydroxy-18-(2-hydroxyethyl)icos-9-enyl]-methylazanium chloride
PubChem CID131714241
Molecular FormulaC23H48ClNO2
Molecular Weight406.10 g/mol
Exact Mass405.34
IUPAC Name[(Z)-20-hydroxy-18-(2-hydroxyethyl)icos-9-enyl]-methylazanium chloride
SMILESC[NH2+]CCCCCCCC/C=C\CCCCCCCC(CCO)CCO.[Cl-]
InChIInChI=1S/C23H47NO2.ClH/c1-24-20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-23(18-21-25)19-22-26;/h2-3,23-26H,4-22H2,1H3;1H/b3-2-;
InChIKeyASPYWJAPBUJVPY-OLGQORCHSA-N
XLogP1.58
TPSA57.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.10
LogP ≤ 51.58
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 [(Z)-20-hydroxy-18-(2-hydroxyethyl)icos-9-enyl]-methylazanium chloride?
The IUPAC name of [(Z)-20-hydroxy-18-(2-hydroxyethyl)icos-9-enyl]-methylazanium chloride (CID 131714241) is [(Z)-20-hydroxy-18-(2-hydroxyethyl)icos-9-enyl]-methylazanium chloride.
What is the SMILES notation for [(Z)-20-hydroxy-18-(2-hydroxyethyl)icos-9-enyl]-methylazanium chloride?
The canonical SMILES for [(Z)-20-hydroxy-18-(2-hydroxyethyl)icos-9-enyl]-methylazanium chloride is C[NH2+]CCCCCCCC/C=C\CCCCCCCC(CCO)CCO.[Cl-].
What is the InChIKey of [(Z)-20-hydroxy-18-(2-hydroxyethyl)icos-9-enyl]-methylazanium chloride?
The InChIKey is ASPYWJAPBUJVPY-OLGQORCHSA-N. The full InChI is InChI=1S/C23H47NO2.ClH/c1-24-20-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-23(18-21-25)19-22-26;/h2-3,23-26H,4-22H2,1H3;1H/b3-2-;.
What are the key properties of [(Z)-20-hydroxy-18-(2-hydroxyethyl)icos-9-enyl]-methylazanium chloride?
[(Z)-20-hydroxy-18-(2-hydroxyethyl)icos-9-enyl]-methylazanium chloride has a molecular weight of 406.10 g/mol, XLogP of 1.58, 21 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-20-hydroxy-18-(2-hydroxyethyl)icos-9-enyl]-methylazanium chloride is sourced from PubChem (CID 131714241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).