2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C13H30N2O6PS+ — CID 57386108

IUPAC2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCC(CSCCN)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C13H29N2O6PS/c1-12(11-23-10-5-14)13(16)19-8-9-21-22(17,18)20-7-6-15(2,3)4/h12H,5-11,14H2,1-4H3/p+1
InChIKeyRNMWYAAPWVCJCP-UHFFFAOYSA-O
MW373.43 g/mol
LogP0.70
Rot. Bonds13

About 2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 57386108) has the molecular formula C13H30N2O6PS+ and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID57386108
Molecular FormulaC13H30N2O6PS+
Molecular Weight373.43 g/mol
Exact Mass373.16
IUPAC Name2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCC(CSCCN)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C13H29N2O6PS/c1-12(11-23-10-5-14)13(16)19-8-9-21-22(17,18)20-7-6-15(2,3)4/h12H,5-11,14H2,1-4H3/p+1
InChIKeyRNMWYAAPWVCJCP-UHFFFAOYSA-O
XLogP0.70
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 50.70
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-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 59476545
2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 2-methylpropanoate
CID 126647188
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
2-[hydroxy-[3-(17-methyloctadecylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 88727317
2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane
CID 176967710
2-[1,2-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 54074824
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
ethane;2-[hydroxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693850
2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 159265327
2-[hydroxy(2-trimethylsilylethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 46830550
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 57386108) is 2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC(CSCCN)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is RNMWYAAPWVCJCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H29N2O6PS/c1-12(11-23-10-5-14)13(16)19-8-9-21-22(17,18)20-7-6-15(2,3)4/h12H,5-11,14H2,1-4H3/p+1.
What are the key properties of 2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 373.43 g/mol, XLogP of 0.70, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 57386108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).