2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid

C22H48NO5P — CID 173340696

IUPAC2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid
SMILESCCCCCCCCC=CCCCCCCCCN(CCO)CCO.OP(O)O
InChIInChI=1S/C22H45NO2.H3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25;1-4(2)3/h9-10,24-25H,2-8,11-22H2,1H3;1-3H
InChIKeyYENNIFVOPJAVFY-UHFFFAOYSA-N
MW437.60 g/mol
LogP4.50
Rot. Bonds20

About 2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid

2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid (PubChem CID 173340696) has the molecular formula C22H48NO5P and a molecular weight of 437.60 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid.

Molecular Properties

Compound Name2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid
PubChem CID173340696
Molecular FormulaC22H48NO5P
Molecular Weight437.60 g/mol
Exact Mass437.33
IUPAC Name2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid
SMILESCCCCCCCCC=CCCCCCCCCN(CCO)CCO.OP(O)O
InChIInChI=1S/C22H45NO2.H3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25;1-4(2)3/h9-10,24-25H,2-8,11-22H2,1H3;1-3H
InChIKeyYENNIFVOPJAVFY-UHFFFAOYSA-N
XLogP4.50
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.60
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol
CID 87291099
2-[[(9Z,12Z)-octadeca-9,12-dienyl]-octylamino]ethanol
CID 155275750
3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride
CID 175960878
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
2-[2-hydroxyethyl(octacosyl)amino]ethanol
CID 18358549
2-[2-hydroxyethyl(icosyl)amino]ethanol
CID 14389687
3-[bis(icosa-11,14-dienyl)amino]propan-1-ol
CID 123864221
2-[butyl(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl(octadecyl)amino]ethanol
CID 161305073
2-[2-hydroxyethyl(octadecyl)amino]ethanol;hydrochloride
CID 22999610
2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dipentylpentan-1-amine
CID 158613342
2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl-methylamino]ethanol
CID 164814017
2-[3-[bis(2-hydroxyethyl)amino]propyl-hexadecylamino]ethanol;dihydrofluoride
CID 166791794

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid?
The IUPAC name of 2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid (CID 173340696) is 2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid.
What is the SMILES notation for 2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid?
The canonical SMILES for 2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid is CCCCCCCCC=CCCCCCCCCN(CCO)CCO.OP(O)O.
What is the InChIKey of 2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid?
The InChIKey is YENNIFVOPJAVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO2.H3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21-24)20-22-25;1-4(2)3/h9-10,24-25H,2-8,11-22H2,1H3;1-3H.
What are the key properties of 2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid?
2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid has a molecular weight of 437.60 g/mol, XLogP of 4.50, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid is sourced from PubChem (CID 173340696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).