2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium

C40H81NO7PS2+ — CID 21344248

IUPAC2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCC(S)C(=O)OCC(COP(=O)(O)CC[N+](C)(C)C)OC(=O)C(S)CCCCCCCCCCCCCC
InChIInChI=1S/C40H80NO7PS2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-37(50)39(42)46-34-36(35-47-49(44,45)33-32-41(3,4)5)48-40(43)38(51)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-38H,6-35H2,1-5H3,(H2-,44,45,50,51)/p+1
InChIKeyMHOMMJGQIPYAFJ-UHFFFAOYSA-O
MW783.20 g/mol
LogP11.13
Rot. Bonds37

About 2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium

2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium (PubChem CID 21344248) has the molecular formula C40H81NO7PS2+ and a molecular weight of 783.20 g/mol. Its IUPAC name is 2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium
PubChem CID21344248
Molecular FormulaC40H81NO7PS2+
Molecular Weight783.20 g/mol
Exact Mass782.52
IUPAC Name2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCC(S)C(=O)OCC(COP(=O)(O)CC[N+](C)(C)C)OC(=O)C(S)CCCCCCCCCCCCCC
InChIInChI=1S/C40H80NO7PS2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-37(50)39(42)46-34-36(35-47-49(44,45)33-32-41(3,4)5)48-40(43)38(51)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-38H,6-35H2,1-5H3,(H2-,44,45,50,51)/p+1
InChIKeyMHOMMJGQIPYAFJ-UHFFFAOYSA-O
XLogP11.13
TPSA99.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.20
LogP ≤ 511.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-[2,3-bis[(2-sulfanylacetyl)oxy]propoxy-hydroxyphosphoryl]ethyl-trimethylazanium;2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium
CID 91283424
3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium
CID 88673239
2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium
CID 74654593
2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane
CID 176967710
3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
CID 88685870
2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101071319
2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102014690
2-[[(2R)-3-hexadecanoyloxy-2-(2-propylpentanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 6918695
2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23644142
2-[hydroxy(pentadecyl)phosphoryl]oxyethyl-trimethylazanium
CID 135313648
2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium
CID 174480376
2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate
CID 23526471

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium?
The IUPAC name of 2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium (CID 21344248) is 2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium?
The canonical SMILES for 2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium is CCCCCCCCCCCCCCC(S)C(=O)OCC(COP(=O)(O)CC[N+](C)(C)C)OC(=O)C(S)CCCCCCCCCCCCCC.
What is the InChIKey of 2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium?
The InChIKey is MHOMMJGQIPYAFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H80NO7PS2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-37(50)39(42)46-34-36(35-47-49(44,45)33-32-41(3,4)5)48-40(43)38(51)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-38H,6-35H2,1-5H3,(H2-,44,45,50,51)/p+1.
What are the key properties of 2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium?
2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium has a molecular weight of 783.20 g/mol, XLogP of 11.13, 37 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium is sourced from PubChem (CID 21344248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).