bis(2-hydroxyethyl)-[(Z)-nonadec-9-enyl]-[(Z)-octadec-9-enyl]azanium chloride

C41H82ClNO2 — CID 140987140

IUPACbis(2-hydroxyethyl)-[(Z)-nonadec-9-enyl]-[(Z)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](CCO)(CCO)CCCCCCCC/C=C\CCCCCCCCC.[Cl-]
InChIInChI=1S/C41H82NO2.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(38-40-43,39-41-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h18-21,43-44H,3-17,22-41H2,1-2H3;1H/q+1;/p-1/b20-18-,21-19-;
InChIKeyQKLWJEFHBUYXJK-YIQDKWKASA-M
MW656.56 g/mol
LogP9.26
Rot. Bonds37

About bis(2-hydroxyethyl)-[(Z)-nonadec-9-enyl]-[(Z)-octadec-9-enyl]azanium chloride

bis(2-hydroxyethyl)-[(Z)-nonadec-9-enyl]-[(Z)-octadec-9-enyl]azanium chloride (PubChem CID 140987140) has the molecular formula C41H82ClNO2 and a molecular weight of 656.56 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-[(Z)-nonadec-9-enyl]-[(Z)-octadec-9-enyl]azanium chloride.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-[(Z)-nonadec-9-enyl]-[(Z)-octadec-9-enyl]azanium chloride
PubChem CID140987140
Molecular FormulaC41H82ClNO2
Molecular Weight656.56 g/mol
Exact Mass655.60
IUPAC Namebis(2-hydroxyethyl)-[(Z)-nonadec-9-enyl]-[(Z)-octadec-9-enyl]azanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](CCO)(CCO)CCCCCCCC/C=C\CCCCCCCCC.[Cl-]
InChIInChI=1S/C41H82NO2.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(38-40-43,39-41-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h18-21,43-44H,3-17,22-41H2,1-2H3;1H/q+1;/p-1/b20-18-,21-19-;
InChIKeyQKLWJEFHBUYXJK-YIQDKWKASA-M
XLogP9.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.56
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate
CID 87587536
2-hydroxyethyl(trioctyl)azanium chloride
CID 19925949
decyl-tris(2-hydroxyethyl)azanium chloride
CID 14854094
tridodecyl(2-hydroxyethyl)azanium chloride
CID 19925946
dodecyl-bis(2-hydroxyethyl)-octylazanium
CID 23220556
hexyl-(2-hydroxyethyl)-dipentylazanium iodide
CID 139955217
tris(2-hydroxyethyl)-nonylazanium bromide
CID 175684736
dodecyl-[8-[dodecyl-bis(2-hydroxyethyl)azaniumyl]octyl]-bis(2-hydroxyethyl)azanium dibromide
CID 175685284
tridodecyl(2-hydroxyethyl)azanium bromide
CID 19925944
trihexyl(2-hydroxyethyl)azanium iodide
CID 89439534
dibutyl-hexyl-(2-hydroxyethyl)azanium
CID 139954818
didecyl-bis(2-hydroxyethyl)azanium hydroxide
CID 118483057

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-[(Z)-nonadec-9-enyl]-[(Z)-octadec-9-enyl]azanium chloride?
The IUPAC name of bis(2-hydroxyethyl)-[(Z)-nonadec-9-enyl]-[(Z)-octadec-9-enyl]azanium chloride (CID 140987140) is bis(2-hydroxyethyl)-[(Z)-nonadec-9-enyl]-[(Z)-octadec-9-enyl]azanium chloride.
What is the SMILES notation for bis(2-hydroxyethyl)-[(Z)-nonadec-9-enyl]-[(Z)-octadec-9-enyl]azanium chloride?
The canonical SMILES for bis(2-hydroxyethyl)-[(Z)-nonadec-9-enyl]-[(Z)-octadec-9-enyl]azanium chloride is CCCCCCCC/C=C\CCCCCCCC[N+](CCO)(CCO)CCCCCCCC/C=C\CCCCCCCCC.[Cl-].
What is the InChIKey of bis(2-hydroxyethyl)-[(Z)-nonadec-9-enyl]-[(Z)-octadec-9-enyl]azanium chloride?
The InChIKey is QKLWJEFHBUYXJK-YIQDKWKASA-M. The full InChI is InChI=1S/C41H82NO2.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(38-40-43,39-41-44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h18-21,43-44H,3-17,22-41H2,1-2H3;1H/q+1;/p-1/b20-18-,21-19-;.
What are the key properties of bis(2-hydroxyethyl)-[(Z)-nonadec-9-enyl]-[(Z)-octadec-9-enyl]azanium chloride?
bis(2-hydroxyethyl)-[(Z)-nonadec-9-enyl]-[(Z)-octadec-9-enyl]azanium chloride has a molecular weight of 656.56 g/mol, XLogP of 9.26, 37 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-[(Z)-nonadec-9-enyl]-[(Z)-octadec-9-enyl]azanium chloride is sourced from PubChem (CID 140987140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).