2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium

C25H55NO4P+ — CID 164941050

IUPAC2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C(C)C
InChIInChI=1S/C25H54NO4P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29-31(27,28)30-24-22-26(4,5)25(2)3/h25H,6-24H2,1-5H3/p+1
InChIKeyZURYVWQYYQEOOJ-UHFFFAOYSA-O
MW464.69 g/mol
LogP7.87
Rot. Bonds23

About 2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium

2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium (PubChem CID 164941050) has the molecular formula C25H55NO4P+ and a molecular weight of 464.69 g/mol. Its IUPAC name is 2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium.

Molecular Properties

Compound Name2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium
PubChem CID164941050
Molecular FormulaC25H55NO4P+
Molecular Weight464.69 g/mol
Exact Mass464.39
IUPAC Name2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C(C)C
InChIInChI=1S/C25H54NO4P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29-31(27,28)30-24-22-26(4,5)25(2)3/h25H,6-24H2,1-5H3/p+1
InChIKeyZURYVWQYYQEOOJ-UHFFFAOYSA-O
XLogP7.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium
CID 71587939
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
dioctyl hydrogen phosphate;zinc
CID 20743274
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+)
CID 174357558

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium?
The IUPAC name of 2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium (CID 164941050) is 2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium.
What is the SMILES notation for 2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium?
The canonical SMILES for 2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium is CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C(C)C.
What is the InChIKey of 2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium?
The InChIKey is ZURYVWQYYQEOOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H54NO4P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29-31(27,28)30-24-22-26(4,5)25(2)3/h25H,6-24H2,1-5H3/p+1.
What are the key properties of 2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium?
2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium has a molecular weight of 464.69 g/mol, XLogP of 7.87, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium is sourced from PubChem (CID 164941050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).