2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid

C23H53NO4P+ — CID 174495671

IUPAC2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid
SMILESCCCCCCCCCCCCCCCCC(C)P(=O)(O)O.C[N+](C)(C)CCO
InChIInChI=1S/C18H39O3P.C5H14NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)22(19,20)21;1-6(2,3)4-5-7/h18H,3-17H2,1-2H3,(H2,19,20,21);7H,4-5H2,1-3H3/q;+1
InChIKeyCDENONKXHVIGRO-UHFFFAOYSA-N
MW438.65 g/mol
LogP6.11
Rot. Bonds18

About 2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid

2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid (PubChem CID 174495671) has the molecular formula C23H53NO4P+ and a molecular weight of 438.65 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid
PubChem CID174495671
Molecular FormulaC23H53NO4P+
Molecular Weight438.65 g/mol
Exact Mass438.37
IUPAC Name2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid
SMILESCCCCCCCCCCCCCCCCC(C)P(=O)(O)O.C[N+](C)(C)CCO
InChIInChI=1S/C18H39O3P.C5H14NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)22(19,20)21;1-6(2,3)4-5-7/h18H,3-17H2,1-2H3,(H2,19,20,21);7H,4-5H2,1-3H3/q;+1
InChIKeyCDENONKXHVIGRO-UHFFFAOYSA-N
XLogP6.11
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819
octan-2-ylphosphonic acid
CID 18365588
CID 173084033
CID 173084033
phosphoric acid;trimethyl(undecyl)azanium
CID 175157190
hexadecyl(trimethyl)azanium;2-hydroxyethyl(trimethyl)azanium;hydrate
CID 173222030
2-hydroxyethyl(trimethyl)azanium;triacontan-1-ol;chloride
CID 175430190
hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 173035540
1-[hydroxy(undecan-2-yl)phosphoryl]hexylphosphonic acid
CID 91604537
trimethyl(2-phosphonotetradecyl)azanium
CID 175292077
2-hydroxyethyl(trimethyl)azanium;2-octadecanoyloxyethylphosphonic acid
CID 174467444
dihydrogen phosphate;trimethyl(octadecyl)azanium
CID 90034262

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid (CID 174495671) is 2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid is CCCCCCCCCCCCCCCCC(C)P(=O)(O)O.C[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid?
The InChIKey is CDENONKXHVIGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39O3P.C5H14NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)22(19,20)21;1-6(2,3)4-5-7/h18H,3-17H2,1-2H3,(H2,19,20,21);7H,4-5H2,1-3H3/q;+1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid?
2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid has a molecular weight of 438.65 g/mol, XLogP of 6.11, 18 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;octadecan-2-ylphosphonic acid is sourced from PubChem (CID 174495671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).