2-[hydroxy-[2-[3-(trimethoxy-λ4-sulfanyl)propylamino]ethoxy]phosphoryl]oxyethyl-trimethylazanium

C13H34N2O7PS+ — CID 148844921

IUPAC2-[hydroxy-[2-[3-(trimethoxy-λ4-sulfanyl)propylamino]ethoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCOS(CCCNCCOP(=O)(O)OCC[N+](C)(C)C)(OC)OC
InChIInChI=1S/C13H33N2O7PS/c1-15(2,3)10-12-22-23(16,17)21-11-9-14-8-7-13-24(18-4,19-5)20-6/h14H,7-13H2,1-6H3/p+1
InChIKeyOWGVRPPHISTJAK-UHFFFAOYSA-O
MW393.46 g/mol
LogP1.29
Rot. Bonds15

About 2-[hydroxy-[2-[3-(trimethoxy-λ4-sulfanyl)propylamino]ethoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[3-(trimethoxy-λ4-sulfanyl)propylamino]ethoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 148844921) has the molecular formula C13H34N2O7PS+ and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-[hydroxy-[2-[3-(trimethoxy-λ4-sulfanyl)propylamino]ethoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[2-[3-(trimethoxy-λ4-sulfanyl)propylamino]ethoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID148844921
Molecular FormulaC13H34N2O7PS+
Molecular Weight393.46 g/mol
Exact Mass393.18
IUPAC Name2-[hydroxy-[2-[3-(trimethoxy-λ4-sulfanyl)propylamino]ethoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCOS(CCCNCCOP(=O)(O)OCC[N+](C)(C)C)(OC)OC
InChIInChI=1S/C13H33N2O7PS/c1-15(2,3)10-12-22-23(16,17)21-11-9-14-8-7-13-24(18-4,19-5)20-6/h14H,7-13H2,1-6H3/p+1
InChIKeyOWGVRPPHISTJAK-UHFFFAOYSA-O
XLogP1.29
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.29
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'}

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Related Compounds

2-[hydroxy-[2-(3-trimethoxysilylpropylamino)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11646761
2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282780
2-[2-[[dimethoxy(methyl)silyl]methylamino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 59350055
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
ethane;2-[hydroxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693850
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 13036439
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
2-[hydroxy(2-trimethylsilylethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 46830550
2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101469769
3-[hydroxy(methoxy)phosphoryl]oxypropyl-trimethylazanium
CID 170122908
2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 175231665

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[2-[3-(trimethoxy-λ4-sulfanyl)propylamino]ethoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[2-[3-(trimethoxy-λ4-sulfanyl)propylamino]ethoxy]phosphoryl]oxyethyl-trimethylazanium (CID 148844921) is 2-[hydroxy-[2-[3-(trimethoxy-λ4-sulfanyl)propylamino]ethoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[2-[3-(trimethoxy-λ4-sulfanyl)propylamino]ethoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[2-[3-(trimethoxy-λ4-sulfanyl)propylamino]ethoxy]phosphoryl]oxyethyl-trimethylazanium is COS(CCCNCCOP(=O)(O)OCC[N+](C)(C)C)(OC)OC.
What is the InChIKey of 2-[hydroxy-[2-[3-(trimethoxy-λ4-sulfanyl)propylamino]ethoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is OWGVRPPHISTJAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H33N2O7PS/c1-15(2,3)10-12-22-23(16,17)21-11-9-14-8-7-13-24(18-4,19-5)20-6/h14H,7-13H2,1-6H3/p+1.
What are the key properties of 2-[hydroxy-[2-[3-(trimethoxy-λ4-sulfanyl)propylamino]ethoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[2-[3-(trimethoxy-λ4-sulfanyl)propylamino]ethoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 393.46 g/mol, XLogP of 1.29, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[2-[3-(trimethoxy-λ4-sulfanyl)propylamino]ethoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 148844921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).