2-[[(2R)-2,3-di(hex-3-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C20H37NO8P+ — CID 90689420

IUPAC2-[[(2R)-2,3-di(hex-3-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCC=CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC=CCC
InChIInChI=1S/C20H36NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h8-11,18H,6-7,12-17H2,1-5H3/p+1/t18-/m1/s1
InChIKeyWLKSBJHNVTYRNU-GOSISDBHSA-O
MW450.49 g/mol
LogP2.99
Rot. Bonds16

About 2-[[(2R)-2,3-di(hex-3-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2,3-di(hex-3-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 90689420) has the molecular formula C20H37NO8P+ and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-[[(2R)-2,3-di(hex-3-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2,3-di(hex-3-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID90689420
Molecular FormulaC20H37NO8P+
Molecular Weight450.49 g/mol
Exact Mass450.23
IUPAC Name2-[[(2R)-2,3-di(hex-3-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCC=CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC=CCC
InChIInChI=1S/C20H36NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h8-11,18H,6-7,12-17H2,1-5H3/p+1/t18-/m1/s1
InChIKeyWLKSBJHNVTYRNU-GOSISDBHSA-O
XLogP2.99
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-dotriacontanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164502882
2-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138121373
2-[hydroxy-[3-icosanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138223926
2-[hydroxy-[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138315912
2-[[(2R)-2,3-di(undeca-3,6-dienoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 154573468
2-[hydroxy-[2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138295934
2-[[3-[(Z)-heptadec-9-enoyl]oxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138230057
2-[hydroxy-[2-hydroxy-3-[(3Z,6Z)-nona-3,6-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 177116250
2-[[(2R)-2-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134759045
2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102048474
2-[hydroxy-[3-[(20Z,23Z,26Z,29Z,32Z,35Z)-octatriaconta-20,23,26,29,32,35-hexaenoyl]oxy-2-[(13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-13,16,19,22,25,28,31-heptaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164506060
2-[hydroxy-[2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxy-3-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164500974

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2,3-di(hex-3-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2,3-di(hex-3-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 90689420) is 2-[[(2R)-2,3-di(hex-3-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2,3-di(hex-3-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2,3-di(hex-3-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCC=CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC=CCC.
What is the InChIKey of 2-[[(2R)-2,3-di(hex-3-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is WLKSBJHNVTYRNU-GOSISDBHSA-O. The full InChI is InChI=1S/C20H36NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h8-11,18H,6-7,12-17H2,1-5H3/p+1/t18-/m1/s1.
What are the key properties of 2-[[(2R)-2,3-di(hex-3-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2,3-di(hex-3-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 450.49 g/mol, XLogP of 2.99, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2,3-di(hex-3-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 90689420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).