2-[[(2R)-1-heptanoyloxy-3-hexanethioyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C21H43NO7PS+ — CID 18664922

IUPAC2-[[(2R)-1-heptanoyloxy-3-hexanethioyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCC(=O)OC[C@H](COC(=S)CCCCC)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C21H42NO7PS/c1-6-8-10-12-13-20(23)26-17-19(18-27-21(31)14-11-9-7-2)29-30(24,25)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/p+1/t19-/m1/s1
InChIKeyYEHFCIYRFVAANU-LJQANCHMSA-O
MW484.62 g/mol
LogP4.63
Rot. Bonds19

About 2-[[(2R)-1-heptanoyloxy-3-hexanethioyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-1-heptanoyloxy-3-hexanethioyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 18664922) has the molecular formula C21H43NO7PS+ and a molecular weight of 484.62 g/mol. Its IUPAC name is 2-[[(2R)-1-heptanoyloxy-3-hexanethioyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-1-heptanoyloxy-3-hexanethioyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID18664922
Molecular FormulaC21H43NO7PS+
Molecular Weight484.62 g/mol
Exact Mass484.25
IUPAC Name2-[[(2R)-1-heptanoyloxy-3-hexanethioyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCC(=O)OC[C@H](COC(=S)CCCCC)OP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C21H42NO7PS/c1-6-8-10-12-13-20(23)26-17-19(18-27-21(31)14-11-9-7-2)29-30(24,25)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/p+1/t19-/m1/s1
InChIKeyYEHFCIYRFVAANU-LJQANCHMSA-O
XLogP4.63
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[(2R)-1-heptanoyloxy-3-hexanethioyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-[(2R)-2-icosanoyloxy-3-nonadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922968
2-[(2-dodecanoyloxy-3-henicosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384239
2-[hydroxy-(3-tridecanoyloxy-2-undecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 5313059
2-[hydroxy-[(2R)-3-pentadecanoyloxy-2-tricosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719410
2-[hydroxy-[(2S)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172869023
2-[(3-dodecanoyloxy-2-tetradecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313038
2-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071
2-[hydroxy-[(2S)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172643909
2-[(2-hexadecanoyloxy-3-tetratriacontanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 78384276
2-[[(2R)-3-hexadecanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71668394
2-[(3-hexanoyloxy-2-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313802
2-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313075

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-heptanoyloxy-3-hexanethioyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-1-heptanoyloxy-3-hexanethioyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 18664922) is 2-[[(2R)-1-heptanoyloxy-3-hexanethioyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-1-heptanoyloxy-3-hexanethioyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-1-heptanoyloxy-3-hexanethioyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCC(=O)OC[C@H](COC(=S)CCCCC)OP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2R)-1-heptanoyloxy-3-hexanethioyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is YEHFCIYRFVAANU-LJQANCHMSA-O. The full InChI is InChI=1S/C21H42NO7PS/c1-6-8-10-12-13-20(23)26-17-19(18-27-21(31)14-11-9-7-2)29-30(24,25)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/p+1/t19-/m1/s1.
What are the key properties of 2-[[(2R)-1-heptanoyloxy-3-hexanethioyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-1-heptanoyloxy-3-hexanethioyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 484.62 g/mol, XLogP of 4.63, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-heptanoyloxy-3-hexanethioyloxypropan-2-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 18664922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).