(1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate

C26H55NO4P+ — CID 45268816

IUPAC(1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)OC1CC[N+](C)(CC)CC1
InChIInChI=1S/C26H54NO4P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30-32(28,29)31-26-21-23-27(3,5-2)24-22-26/h26H,4-25H2,1-3H3/p+1
InChIKeyLMUFGIYKRFCNME-UHFFFAOYSA-O
MW476.70 g/mol
LogP8.01
Rot. Bonds21

About (1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate

(1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate (PubChem CID 45268816) has the molecular formula C26H55NO4P+ and a molecular weight of 476.70 g/mol. Its IUPAC name is (1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate.

Molecular Properties

Compound Name(1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate
PubChem CID45268816
Molecular FormulaC26H55NO4P+
Molecular Weight476.70 g/mol
Exact Mass476.39
IUPAC Name(1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(O)OC1CC[N+](C)(CC)CC1
InChIInChI=1S/C26H54NO4P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30-32(28,29)31-26-21-23-27(3,5-2)24-22-26/h26H,4-25H2,1-3H3/p+1
InChIKeyLMUFGIYKRFCNME-UHFFFAOYSA-O
XLogP8.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.70
LogP ≤ 58.01
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'}

Analyze (1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexyl nonyl hydrogen phosphate
CID 163645473
(1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate
CID 58922550
octadecyl (1-propylpiperidin-4-yl) hydrogen phosphate
CID 143491119
(1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
CID 58922660
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate
CID 45273067
(1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate
CID 58922584
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate?
The IUPAC name of (1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate (CID 45268816) is (1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate.
What is the SMILES notation for (1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate?
The canonical SMILES for (1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCOP(=O)(O)OC1CC[N+](C)(CC)CC1.
What is the InChIKey of (1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate?
The InChIKey is LMUFGIYKRFCNME-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H54NO4P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30-32(28,29)31-26-21-23-27(3,5-2)24-22-26/h26H,4-25H2,1-3H3/p+1.
What are the key properties of (1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate?
(1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate has a molecular weight of 476.70 g/mol, XLogP of 8.01, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate is sourced from PubChem (CID 45268816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).