diethyl-bis(2-hydroxyoctadecyl)azanium

C40H84NO2+ — CID 87485122

IUPACdiethyl-bis(2-hydroxyoctadecyl)azanium
SMILESCCCCCCCCCCCCCCCCC(O)C[N+](CC)(CC)CC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H84NO2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)37-41(7-3,8-4)38-40(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h39-40,42-43H,5-38H2,1-4H3/q+1
InChIKeyKGAQBPYCZBBZHO-UHFFFAOYSA-N
MW611.12 g/mol
LogP12.31
Rot. Bonds36

About diethyl-bis(2-hydroxyoctadecyl)azanium

diethyl-bis(2-hydroxyoctadecyl)azanium (PubChem CID 87485122) has the molecular formula C40H84NO2+ and a molecular weight of 611.12 g/mol. Its IUPAC name is diethyl-bis(2-hydroxyoctadecyl)azanium.

Molecular Properties

Compound Namediethyl-bis(2-hydroxyoctadecyl)azanium
PubChem CID87485122
Molecular FormulaC40H84NO2+
Molecular Weight611.12 g/mol
Exact Mass610.65
IUPAC Namediethyl-bis(2-hydroxyoctadecyl)azanium
SMILESCCCCCCCCCCCCCCCCC(O)C[N+](CC)(CC)CC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H84NO2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)37-41(7-3,8-4)38-40(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h39-40,42-43H,5-38H2,1-4H3/q+1
InChIKeyKGAQBPYCZBBZHO-UHFFFAOYSA-N
XLogP12.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.12
LogP ≤ 512.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[diethyl(2-hydroxyoctyl)azaniumyl]-2-methylpropanoate
CID 177467264
ethyl-(2-hydroxypentadecyl)-dimethylazanium
CID 141451685
2-carboxyethyl-diethyl-(2-hydroxyoctyl)azanium
CID 101276731
benzyl-diethyl-(2-hydroxytetradecyl)azanium
CID 71328977
(7R)-hexatriacontan-7-ol
CID 88529159
nonacosane-7,20-diol
CID 174949468
icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705
tetratetracontan-22-ol
CID 91434437

Frequently Asked Questions

What is the IUPAC name of diethyl-bis(2-hydroxyoctadecyl)azanium?
The IUPAC name of diethyl-bis(2-hydroxyoctadecyl)azanium (CID 87485122) is diethyl-bis(2-hydroxyoctadecyl)azanium.
What is the SMILES notation for diethyl-bis(2-hydroxyoctadecyl)azanium?
The canonical SMILES for diethyl-bis(2-hydroxyoctadecyl)azanium is CCCCCCCCCCCCCCCCC(O)C[N+](CC)(CC)CC(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of diethyl-bis(2-hydroxyoctadecyl)azanium?
The InChIKey is KGAQBPYCZBBZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H84NO2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)37-41(7-3,8-4)38-40(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h39-40,42-43H,5-38H2,1-4H3/q+1.
What are the key properties of diethyl-bis(2-hydroxyoctadecyl)azanium?
diethyl-bis(2-hydroxyoctadecyl)azanium has a molecular weight of 611.12 g/mol, XLogP of 12.31, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-bis(2-hydroxyoctadecyl)azanium is sourced from PubChem (CID 87485122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).