[(4R)-4-acetyloxy-5-(16-sulfanylhexadecoxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate

C26H54NO7PS — CID 172741521

IUPAC[(4R)-4-acetyloxy-5-(16-sulfanylhexadecoxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate
SMILESCC(=O)O[C@@H](COCCCCCCCCCCCCCCCCS)CC(COP(=O)([O-])O)[N+](C)(C)C
InChIInChI=1S/C26H54NO7PS/c1-24(28)34-26(21-25(27(2,3)4)22-33-35(29,30)31)23-32-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-36/h25-26H,5-23H2,1-4H3,(H2-,29,30,31,36)/t25?,26-/m1/s1
InChIKeyJDVOQQLFMHOLKD-FXDYGKIASA-N
MW555.76 g/mol
LogP5.27
Rot. Bonds25

About [(4R)-4-acetyloxy-5-(16-sulfanylhexadecoxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate

[(4R)-4-acetyloxy-5-(16-sulfanylhexadecoxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate (PubChem CID 172741521) has the molecular formula C26H54NO7PS and a molecular weight of 555.76 g/mol. Its IUPAC name is [(4R)-4-acetyloxy-5-(16-sulfanylhexadecoxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate.

Molecular Properties

Compound Name[(4R)-4-acetyloxy-5-(16-sulfanylhexadecoxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate
PubChem CID172741521
Molecular FormulaC26H54NO7PS
Molecular Weight555.76 g/mol
Exact Mass555.34
IUPAC Name[(4R)-4-acetyloxy-5-(16-sulfanylhexadecoxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate
SMILESCC(=O)O[C@@H](COCCCCCCCCCCCCCCCCS)CC(COP(=O)([O-])O)[N+](C)(C)C
InChIInChI=1S/C26H54NO7PS/c1-24(28)34-26(21-25(27(2,3)4)22-33-35(29,30)31)23-32-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-36/h25-26H,5-23H2,1-4H3,(H2-,29,30,31,36)/t25?,26-/m1/s1
InChIKeyJDVOQQLFMHOLKD-FXDYGKIASA-N
XLogP5.27
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.76
LogP ≤ 55.27
H-Bond Donors ≤ 52
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate
CID 173132992
[(2R)-4,5-di(octadec-9-enoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate
CID 173046039
[5-(acetyloxymethyl)-3-(trimethylazaniumyl)tricosyl] hydrogen phosphate
CID 172865051
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
(4-diethoxyphosphoryl-1-hexadecoxybutan-2-yl) acetate
CID 11134766
[(2R)-2,3-diacetyloxypropyl] hydrogen phosphate
CID 59891983
[(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779370
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
CID 86289571
[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate
CID 125496986
(2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid
CID 57097778
(5-dodecoxy-1-phosphonooxypentan-2-yl)-trimethylazanium
CID 88710914
2-[[2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313838

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-acetyloxy-5-(16-sulfanylhexadecoxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate?
The IUPAC name of [(4R)-4-acetyloxy-5-(16-sulfanylhexadecoxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate (CID 172741521) is [(4R)-4-acetyloxy-5-(16-sulfanylhexadecoxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate.
What is the SMILES notation for [(4R)-4-acetyloxy-5-(16-sulfanylhexadecoxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate?
The canonical SMILES for [(4R)-4-acetyloxy-5-(16-sulfanylhexadecoxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate is CC(=O)O[C@@H](COCCCCCCCCCCCCCCCCS)CC(COP(=O)([O-])O)[N+](C)(C)C.
What is the InChIKey of [(4R)-4-acetyloxy-5-(16-sulfanylhexadecoxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate?
The InChIKey is JDVOQQLFMHOLKD-FXDYGKIASA-N. The full InChI is InChI=1S/C26H54NO7PS/c1-24(28)34-26(21-25(27(2,3)4)22-33-35(29,30)31)23-32-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-36/h25-26H,5-23H2,1-4H3,(H2-,29,30,31,36)/t25?,26-/m1/s1.
What are the key properties of [(4R)-4-acetyloxy-5-(16-sulfanylhexadecoxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate?
[(4R)-4-acetyloxy-5-(16-sulfanylhexadecoxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate has a molecular weight of 555.76 g/mol, XLogP of 5.27, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-acetyloxy-5-(16-sulfanylhexadecoxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate is sourced from PubChem (CID 172741521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).