ethanolate;bis(21-methyldocos-20-enylazanium);chloride

C48H101ClN2O — CID 141336352

IUPACethanolate;bis(21-methyldocos-20-enylazanium);chloride
SMILESCC(C)=CCCCCCCCCCCCCCCCCCCC[NH3+].CC(C)=CCCCCCCCCCCCCCCCCCCC[NH3+].CC[O-].[Cl-]
InChIInChI=1S/2C23H47N.C2H5O.ClH/c2*1-23(2)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24;1-2-3;/h2*21H,3-20,22,24H2,1-2H3;2H2,1H3;1H/q;;-1;/p+1
InChIKeyWWBGUIWZVMIVDX-UHFFFAOYSA-O
MW757.80 g/mol
LogP10.80
Rot. Bonds38

About ethanolate;bis(21-methyldocos-20-enylazanium);chloride

ethanolate;bis(21-methyldocos-20-enylazanium);chloride (PubChem CID 141336352) has the molecular formula C48H101ClN2O and a molecular weight of 757.80 g/mol. Its IUPAC name is ethanolate;bis(21-methyldocos-20-enylazanium);chloride.

Molecular Properties

Compound Nameethanolate;bis(21-methyldocos-20-enylazanium);chloride
PubChem CID141336352
Molecular FormulaC48H101ClN2O
Molecular Weight757.80 g/mol
Exact Mass756.76
IUPAC Nameethanolate;bis(21-methyldocos-20-enylazanium);chloride
SMILESCC(C)=CCCCCCCCCCCCCCCCCCCC[NH3+].CC(C)=CCCCCCCCCCCCCCCCCCCC[NH3+].CC[O-].[Cl-]
InChIInChI=1S/2C23H47N.C2H5O.ClH/c2*1-23(2)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24;1-2-3;/h2*21H,3-20,22,24H2,1-2H3;2H2,1H3;1H/q;;-1;/p+1
InChIKeyWWBGUIWZVMIVDX-UHFFFAOYSA-O
XLogP10.80
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.80
LogP ≤ 510.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 ethanolate;bis(21-methyldocos-20-enylazanium);chloride?
The IUPAC name of ethanolate;bis(21-methyldocos-20-enylazanium);chloride (CID 141336352) is ethanolate;bis(21-methyldocos-20-enylazanium);chloride.
What is the SMILES notation for ethanolate;bis(21-methyldocos-20-enylazanium);chloride?
The canonical SMILES for ethanolate;bis(21-methyldocos-20-enylazanium);chloride is CC(C)=CCCCCCCCCCCCCCCCCCCC[NH3+].CC(C)=CCCCCCCCCCCCCCCCCCCC[NH3+].CC[O-].[Cl-].
What is the InChIKey of ethanolate;bis(21-methyldocos-20-enylazanium);chloride?
The InChIKey is WWBGUIWZVMIVDX-UHFFFAOYSA-O. The full InChI is InChI=1S/2C23H47N.C2H5O.ClH/c2*1-23(2)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24;1-2-3;/h2*21H,3-20,22,24H2,1-2H3;2H2,1H3;1H/q;;-1;/p+1.
What are the key properties of ethanolate;bis(21-methyldocos-20-enylazanium);chloride?
ethanolate;bis(21-methyldocos-20-enylazanium);chloride has a molecular weight of 757.80 g/mol, XLogP of 10.80, 38 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethanolate;bis(21-methyldocos-20-enylazanium);chloride is sourced from PubChem (CID 141336352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).