2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-dimethyl-[2-(pyridin-2-yldisulfanyl)ethyl]azanium

C46H86N2O8PS2+ — CID 122403389

IUPAC2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-dimethyl-[2-(pyridin-2-yldisulfanyl)ethyl]azanium
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P+]([O-])(O)OCC[N+](C)(C)CCSSc1ccccn1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C46H85N2O8PS2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-34-45(49)53-41-43(56-46(50)35-30-28-26-24-22-20-18-16-14-12-10-8-6-2)42-55-57(51,52)54-39-37-48(3,4)38-40-58-59-44-33-31-32-36-47-44/h31-33,36,43H,5-30,34-35,37-42H2,1-4H3/p+1/t43-/m1/s1
InChIKeyRRNQGGOZFKCKFK-VZUYHUTRSA-O
MW890.31 g/mol
LogP12.38
Rot. Bonds43

About 2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-dimethyl-[2-(pyridin-2-yldisulfanyl)ethyl]azanium

2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-dimethyl-[2-(pyridin-2-yldisulfanyl)ethyl]azanium (PubChem CID 122403389) has the molecular formula C46H86N2O8PS2+ and a molecular weight of 890.31 g/mol. Its IUPAC name is 2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-dimethyl-[2-(pyridin-2-yldisulfanyl)ethyl]azanium.

Molecular Properties

Compound Name2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-dimethyl-[2-(pyridin-2-yldisulfanyl)ethyl]azanium
PubChem CID122403389
Molecular FormulaC46H86N2O8PS2+
Molecular Weight890.31 g/mol
Exact Mass889.56
IUPAC Name2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-dimethyl-[2-(pyridin-2-yldisulfanyl)ethyl]azanium
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P+]([O-])(O)OCC[N+](C)(C)CCSSc1ccccn1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C46H85N2O8PS2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-34-45(49)53-41-43(56-46(50)35-30-28-26-24-22-20-18-16-14-12-10-8-6-2)42-55-57(51,52)54-39-37-48(3,4)38-40-58-59-44-33-31-32-36-47-44/h31-33,36,43H,5-30,34-35,37-42H2,1-4H3/p+1/t43-/m1/s1
InChIKeyRRNQGGOZFKCKFK-VZUYHUTRSA-O
XLogP12.38
TPSA127.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds43
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.31
LogP ≤ 512.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-3-(pyridin-2-yldisulfanyl)propanoic acid
CID 163304508
2-[[(2R)-2-hexadecanoyloxy-3-[8-[(1S,2S)-2-[[(1S,2S)-2-propylcyclopropyl]methyl]cyclopropyl]octanoyloxy]propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-trimethylazanium
CID 122220162
2-[4-[2-[4-[2-[4-[1,3-bis[[4-[1,3-di(tetradecanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxy-3-[4-[1,3-bis[[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxy]propan-2-yloxy]-4-oxobutanoyl]oxypropoxy]-4-oxobutanoyl]oxy-3-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxypropoxy]-4-oxobutanoyl]oxyethyl-trimethylazanium
CID 58732475
2-(2-octatriacontanoyloxy-3-tricosanoyloxypropoxy)-2-[2-(trimethylazaniumyl)ethoxy]acetate
CID 164509818
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-dimethyl-[2-(pyridin-2-yldisulfanyl)ethyl]azanium?
The IUPAC name of 2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-dimethyl-[2-(pyridin-2-yldisulfanyl)ethyl]azanium (CID 122403389) is 2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-dimethyl-[2-(pyridin-2-yldisulfanyl)ethyl]azanium.
What is the SMILES notation for 2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-dimethyl-[2-(pyridin-2-yldisulfanyl)ethyl]azanium?
The canonical SMILES for 2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-dimethyl-[2-(pyridin-2-yldisulfanyl)ethyl]azanium is CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P+]([O-])(O)OCC[N+](C)(C)CCSSc1ccccn1)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-dimethyl-[2-(pyridin-2-yldisulfanyl)ethyl]azanium?
The InChIKey is RRNQGGOZFKCKFK-VZUYHUTRSA-O. The full InChI is InChI=1S/C46H85N2O8PS2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-34-45(49)53-41-43(56-46(50)35-30-28-26-24-22-20-18-16-14-12-10-8-6-2)42-55-57(51,52)54-39-37-48(3,4)38-40-58-59-44-33-31-32-36-47-44/h31-33,36,43H,5-30,34-35,37-42H2,1-4H3/p+1/t43-/m1/s1.
What are the key properties of 2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-dimethyl-[2-(pyridin-2-yldisulfanyl)ethyl]azanium?
2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-dimethyl-[2-(pyridin-2-yldisulfanyl)ethyl]azanium has a molecular weight of 890.31 g/mol, XLogP of 12.38, 43 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]oxyethyl-dimethyl-[2-(pyridin-2-yldisulfanyl)ethyl]azanium is sourced from PubChem (CID 122403389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).