potassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate

C19H39KN2O8S2Si — CID 157454989

IUPACpotassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate
SMILESC=C(NCCC[Si](OCC)(OCC)OCC)NCCSCC(C)C(=O)OCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C19H40N2O8S2Si.K/c1-6-27-32(28-7-2,29-8-3)15-9-10-20-18(5)21-11-13-30-16-17(4)19(22)26-12-14-31(23,24)25;/h17,20-21H,5-16H2,1-4H3,(H,23,24,25);/q;+1/p-1
InChIKeyNZUGRZTZXMYJLJ-UHFFFAOYSA-M
MW554.85 g/mol
LogP-1.46
Rot. Bonds21

About potassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate

potassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate (PubChem CID 157454989) has the molecular formula C19H39KN2O8S2Si and a molecular weight of 554.85 g/mol. Its IUPAC name is potassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate.

Molecular Properties

Compound Namepotassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate
PubChem CID157454989
Molecular FormulaC19H39KN2O8S2Si
Molecular Weight554.85 g/mol
Exact Mass554.16
IUPAC Namepotassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate
SMILESC=C(NCCC[Si](OCC)(OCC)OCC)NCCSCC(C)C(=O)OCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C19H40N2O8S2Si.K/c1-6-27-32(28-7-2,29-8-3)15-9-10-20-18(5)21-11-13-30-16-17(4)19(22)26-12-14-31(23,24)25;/h17,20-21H,5-16H2,1-4H3,(H,23,24,25);/q;+1/p-1
InChIKeyNZUGRZTZXMYJLJ-UHFFFAOYSA-M
XLogP-1.46
TPSA135.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.85
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate
CID 58903437
4-[2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoyl]oxybutyl 2-methyl-3-(3-triethoxysilylpropylsulfanyl)propanoate
CID 59305878
3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate
CID 58903379
sodium 3-hydroxy-2-[[3-[3-[2-hydroxy-3-(3-triethoxysilylpropylamino)propoxy]-3-oxopropyl]sulfanyl-2-methylpropanoyl]amino]-3-oxopropane-1-sulfonate
CID 59439714
propan-2-yl N-(3-triethoxysilylpropyl)carbamate
CID 87069299
silane;3-triethoxysilylpropylurea
CID 161180470
2-amino-N-(3-triethoxysilylpropyl)acetamide
CID 59561209
S-(3-trimethoxysilylpropyl) N-(3-triethoxysilylpropyl)carbamothioate
CID 58004922
[3-(butan-2-ylamino)-3-oxopropyl] N-(3-triethoxysilylpropyl)carbamate
CID 59582714
potassium;bis(2-hydroxyethyl 2-methylbutanoate);2-(hydroxymethyl)-2-methylbutanamide;bis(2-methylbutanamide);3-(2-methylbutanoyloxy)propane-1-sulfonate;bis(N-(3-triethoxysilylpropyl)butane-2-sulfonamide);2-(3-triethoxysilylpropylcarbamoylamino)ethyl 2,2-dimethylbutanoate;2-(3-triethoxysilylpropylcarbamoylamino)ethyl 2-methylbutanoate;N-(3-trimethoxysilylpropyl)butane-2-sulfonamide;2-(3-trimethoxysilylpropylcarbamoylamino)ethyl 2-methylbutanoate
CID 160787696
2-methyl-N-(6-triethoxysilylhexyl)prop-2-enamide
CID 58330356
2-hydroxyethyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-triethoxysilylpropylsulfanyl)propanoate;methyl 2,2-dimethyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate;methyl 2-methyl-3-(3-trimethoxysilylpropylsulfanyl)propanoate
CID 91077038

Frequently Asked Questions

What is the IUPAC name of potassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate?
The IUPAC name of potassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate (CID 157454989) is potassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate.
What is the SMILES notation for potassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate?
The canonical SMILES for potassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate is C=C(NCCC[Si](OCC)(OCC)OCC)NCCSCC(C)C(=O)OCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate?
The InChIKey is NZUGRZTZXMYJLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H40N2O8S2Si.K/c1-6-27-32(28-7-2,29-8-3)15-9-10-20-18(5)21-11-13-30-16-17(4)19(22)26-12-14-31(23,24)25;/h17,20-21H,5-16H2,1-4H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of potassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate?
potassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate has a molecular weight of 554.85 g/mol, XLogP of -1.46, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[2-methyl-3-[2-[1-(3-triethoxysilylpropylamino)ethenylamino]ethylsulfanyl]propanoyl]oxyethanesulfonate is sourced from PubChem (CID 157454989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).