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

C52H106N2O14P2S4+2 — CID 91283424

IUPAC2-[2,3-bis[(2-sulfanylacetyl)oxy]propoxy-hydroxyphosphoryl]ethyl-trimethylazanium;2-[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.C[N+](C)(C)CCP(=O)(O)OCC(COC(=O)CS)OC(=O)CS
InChIInChI=1S/C40H80NO7PS2.C12H24NO7PS2/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;1-13(2,3)4-5-21(16,17)19-7-10(20-12(15)9-23)6-18-11(14)8-22/h36-38H,6-35H2,1-5H3,(H2-,44,45,50,51);10H,4-9H2,1-3H3,(H2-,16,17,22,23)/p+2
InChIKeyPMWYXCBBCBNYTA-UHFFFAOYSA-P
MW1173.64 g/mol
LogP11.34
Rot. Bonds48

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

2-[2,3-bis[(2-sulfanylacetyl)oxy]propoxy-hydroxyphosphoryl]ethyl-trimethylazanium;2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium (PubChem CID 91283424) has the molecular formula C52H106N2O14P2S4+2 and a molecular weight of 1173.64 g/mol. Its IUPAC name is 2-[2,3-bis[(2-sulfanylacetyl)oxy]propoxy-hydroxyphosphoryl]ethyl-trimethylazanium;2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2,3-bis[(2-sulfanylacetyl)oxy]propoxy-hydroxyphosphoryl]ethyl-trimethylazanium;2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium
PubChem CID91283424
Molecular FormulaC52H106N2O14P2S4+2
Molecular Weight1173.64 g/mol
Exact Mass1172.60
IUPAC Name2-[2,3-bis[(2-sulfanylacetyl)oxy]propoxy-hydroxyphosphoryl]ethyl-trimethylazanium;2-[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.C[N+](C)(C)CCP(=O)(O)OCC(COC(=O)CS)OC(=O)CS
InChIInChI=1S/C40H80NO7PS2.C12H24NO7PS2/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;1-13(2,3)4-5-21(16,17)19-7-10(20-12(15)9-23)6-18-11(14)8-22/h36-38H,6-35H2,1-5H3,(H2-,44,45,50,51);10H,4-9H2,1-3H3,(H2-,16,17,22,23)/p+2
InChIKeyPMWYXCBBCBNYTA-UHFFFAOYSA-P
XLogP11.34
TPSA198.26 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001173.64
LogP ≤ 511.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium
CID 21344248
3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium
CID 88673239
2-[3,4-di(hexanoyloxy)butyl-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 23644142
2-[[(2R)-2-hexadecanoyloxy-3-(2-tetradecylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 101071319
2-[2,3-diacetyloxypropoxy(hydroxy)phosphoryl]ethyl-trimethylazanium
CID 74654593
2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane
CID 176967710
2-[[(2R)-2,3-bis(8-methylheptadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22885235
2-[[(2R)-2-hexadecanoyloxy-3-hexatriacontanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313790
2-[[(2R)-2-dodecanoyloxy-3-nonanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 135397757
2-[hydroxy-(2-nonadecanoyloxy-3-nonanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 78384291
2-[[(2R)-2-decanoyloxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313578
2-[[(2S)-2-decanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134780543

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[(2-sulfanylacetyl)oxy]propoxy-hydroxyphosphoryl]ethyl-trimethylazanium;2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium?
The IUPAC name of 2-[2,3-bis[(2-sulfanylacetyl)oxy]propoxy-hydroxyphosphoryl]ethyl-trimethylazanium;2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium (CID 91283424) is 2-[2,3-bis[(2-sulfanylacetyl)oxy]propoxy-hydroxyphosphoryl]ethyl-trimethylazanium;2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2,3-bis[(2-sulfanylacetyl)oxy]propoxy-hydroxyphosphoryl]ethyl-trimethylazanium;2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium?
The canonical SMILES for 2-[2,3-bis[(2-sulfanylacetyl)oxy]propoxy-hydroxyphosphoryl]ethyl-trimethylazanium;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.C[N+](C)(C)CCP(=O)(O)OCC(COC(=O)CS)OC(=O)CS.
What is the InChIKey of 2-[2,3-bis[(2-sulfanylacetyl)oxy]propoxy-hydroxyphosphoryl]ethyl-trimethylazanium;2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium?
The InChIKey is PMWYXCBBCBNYTA-UHFFFAOYSA-P. The full InChI is InChI=1S/C40H80NO7PS2.C12H24NO7PS2/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;1-13(2,3)4-5-21(16,17)19-7-10(20-12(15)9-23)6-18-11(14)8-22/h36-38H,6-35H2,1-5H3,(H2-,44,45,50,51);10H,4-9H2,1-3H3,(H2-,16,17,22,23)/p+2.
What are the key properties of 2-[2,3-bis[(2-sulfanylacetyl)oxy]propoxy-hydroxyphosphoryl]ethyl-trimethylazanium;2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium?
2-[2,3-bis[(2-sulfanylacetyl)oxy]propoxy-hydroxyphosphoryl]ethyl-trimethylazanium;2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium has a molecular weight of 1173.64 g/mol, XLogP of 11.34, 48 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[(2-sulfanylacetyl)oxy]propoxy-hydroxyphosphoryl]ethyl-trimethylazanium;2-[2,3-bis(2-sulfanylhexadecanoyloxy)propoxy-hydroxyphosphoryl]ethyl-trimethylazanium is sourced from PubChem (CID 91283424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).