cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium

C25H53NO4P+ — CID 45273064

IUPACcyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C1CC1
InChIInChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-31(27,28)30-24-22-26(2,3)25-20-21-25/h25H,4-24H2,1-3H3/p+1
InChIKeyAMTYCXJMXRTRRJ-UHFFFAOYSA-O
MW462.68 g/mol
LogP7.62
Rot. Bonds23

About cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium

cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium (PubChem CID 45273064) has the molecular formula C25H53NO4P+ and a molecular weight of 462.68 g/mol. Its IUPAC name is cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium.

Molecular Properties

Compound Namecyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium
PubChem CID45273064
Molecular FormulaC25H53NO4P+
Molecular Weight462.68 g/mol
Exact Mass462.37
IUPAC Namecyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C1CC1
InChIInChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-31(27,28)30-24-22-26(2,3)25-20-21-25/h25H,4-24H2,1-3H3/p+1
InChIKeyAMTYCXJMXRTRRJ-UHFFFAOYSA-O
XLogP7.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 57.62
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

CID 10530650
CID 10530650
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
dioctyl hydrogen phosphate;zinc
CID 20743274
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium?
The IUPAC name of cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium (CID 45273064) is cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium.
What is the SMILES notation for cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium?
The canonical SMILES for cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium is CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C1CC1.
What is the InChIKey of cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium?
The InChIKey is AMTYCXJMXRTRRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-31(27,28)30-24-22-26(2,3)25-20-21-25/h25H,4-24H2,1-3H3/p+1.
What are the key properties of cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium?
cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium has a molecular weight of 462.68 g/mol, XLogP of 7.62, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium is sourced from PubChem (CID 45273064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).