2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate

C17H34NO8P — CID 10112279

IUPAC2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC(=O)OC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC
InChIInChI=1S/C17H34NO8P/c1-6-8-10-15(19)25-17(26-16(20)11-9-7-2)14-24-27(21,22)23-13-12-18(3,4)5/h17H,6-14H2,1-5H3
InChIKeyNTBVHYHRAIRXRA-UHFFFAOYSA-N
MW411.43 g/mol
LogP1.99
Rot. Bonds15

About 2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate

2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 10112279) has the molecular formula C17H34NO8P and a molecular weight of 411.43 g/mol. Its IUPAC name is 2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID10112279
Molecular FormulaC17H34NO8P
Molecular Weight411.43 g/mol
Exact Mass411.20
IUPAC Name2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC(=O)OC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC
InChIInChI=1S/C17H34NO8P/c1-6-8-10-15(19)25-17(26-16(20)11-9-7-2)14-24-27(21,22)23-13-12-18(3,4)5/h17H,6-14H2,1-5H3
InChIKeyNTBVHYHRAIRXRA-UHFFFAOYSA-N
XLogP1.99
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-hexadecoxy-2-pentanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138298511
(2-hexacosanoyloxy-3-pentanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138221214
(2-pentacosanoyloxy-3-pentanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138149150
[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18684045
[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779323
(3-hexadecoxy-2-pentacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138256444
(3-decoxy-2-heptacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165235679
(3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165282531
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
(2-decanoyloxy-3-hexadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138304415
(2-octadecanoyloxy-3-pentadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165216714
2,3-di(pentacosanoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24779192

Frequently Asked Questions

What is the IUPAC name of 2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate (CID 10112279) is 2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCC(=O)OC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC.
What is the InChIKey of 2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is NTBVHYHRAIRXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34NO8P/c1-6-8-10-15(19)25-17(26-16(20)11-9-7-2)14-24-27(21,22)23-13-12-18(3,4)5/h17H,6-14H2,1-5H3.
What are the key properties of 2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate?
2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 411.43 g/mol, XLogP of 1.99, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 10112279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).