2-[hydroxy(3-methylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium;tetradeca-1,3,5,7,9,11,13-heptayne

C23H25NO4PS+ — CID 159874401

IUPAC2-[hydroxy(3-methylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium;tetradeca-1,3,5,7,9,11,13-heptayne
SMILESC#CC#CC#CC#CC#CC#CC#C.CSCCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C14H2.C9H22NO4PS/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-10(2,3)6-8-14-15(11,12)13-7-5-9-16-4/h1-2H;5-9H2,1-4H3/p+1
InChIKeyJQUMJZOUGGBNEX-UHFFFAOYSA-O
MW442.50 g/mol
LogP1.85
Rot. Bonds9

About 2-[hydroxy(3-methylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium;tetradeca-1,3,5,7,9,11,13-heptayne

2-[hydroxy(3-methylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium;tetradeca-1,3,5,7,9,11,13-heptayne (PubChem CID 159874401) has the molecular formula C23H25NO4PS+ and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-[hydroxy(3-methylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium;tetradeca-1,3,5,7,9,11,13-heptayne.

Molecular Properties

Compound Name2-[hydroxy(3-methylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium;tetradeca-1,3,5,7,9,11,13-heptayne
PubChem CID159874401
Molecular FormulaC23H25NO4PS+
Molecular Weight442.50 g/mol
Exact Mass442.12
IUPAC Name2-[hydroxy(3-methylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium;tetradeca-1,3,5,7,9,11,13-heptayne
SMILESC#CC#CC#CC#CC#CC#CC#C.CSCCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C14H2.C9H22NO4PS/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-10(2,3)6-8-14-15(11,12)13-7-5-9-16-4/h1-2H;5-9H2,1-4H3/p+1
InChIKeyJQUMJZOUGGBNEX-UHFFFAOYSA-O
XLogP1.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 175231665
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 88727317
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
2-[[3-dodeca-1,3,5,7,9,11-hexaynylsulfanyl-2-[8-(3-oxobutanoyloxy)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 59409846
ethane;2-[hydroxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693850
2-[hydroxy(2-trimethylsilylethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 46830550
3-[hydroxy(methoxy)phosphoryl]oxypropyl-trimethylazanium
CID 170122908
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(3-methylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium;tetradeca-1,3,5,7,9,11,13-heptayne?
The IUPAC name of 2-[hydroxy(3-methylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium;tetradeca-1,3,5,7,9,11,13-heptayne (CID 159874401) is 2-[hydroxy(3-methylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium;tetradeca-1,3,5,7,9,11,13-heptayne.
What is the SMILES notation for 2-[hydroxy(3-methylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium;tetradeca-1,3,5,7,9,11,13-heptayne?
The canonical SMILES for 2-[hydroxy(3-methylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium;tetradeca-1,3,5,7,9,11,13-heptayne is C#CC#CC#CC#CC#CC#CC#C.CSCCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy(3-methylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium;tetradeca-1,3,5,7,9,11,13-heptayne?
The InChIKey is JQUMJZOUGGBNEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H2.C9H22NO4PS/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-10(2,3)6-8-14-15(11,12)13-7-5-9-16-4/h1-2H;5-9H2,1-4H3/p+1.
What are the key properties of 2-[hydroxy(3-methylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium;tetradeca-1,3,5,7,9,11,13-heptayne?
2-[hydroxy(3-methylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium;tetradeca-1,3,5,7,9,11,13-heptayne has a molecular weight of 442.50 g/mol, XLogP of 1.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(3-methylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium;tetradeca-1,3,5,7,9,11,13-heptayne is sourced from PubChem (CID 159874401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).