trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride

C14H28ClNO4S — CID 24835876

IUPACtrimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride
SMILESCC(C)COC(=O)CC(C[N+](C)(C)C)OC(=O)[C@@H](C)S.[Cl-]
InChIInChI=1S/C14H27NO4S.ClH/c1-10(2)9-18-13(16)7-12(8-15(4,5)6)19-14(17)11(3)20;/h10-12H,7-9H2,1-6H3;1H/t11-,12?;/m1./s1
InChIKeyKLKXBWMEZJYZHE-BAVFUAOSSA-N
MW341.90 g/mol
LogP-1.48
Rot. Bonds8

About trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride

trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride (PubChem CID 24835876) has the molecular formula C14H28ClNO4S and a molecular weight of 341.90 g/mol. Its IUPAC name is trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride
PubChem CID24835876
Molecular FormulaC14H28ClNO4S
Molecular Weight341.90 g/mol
Exact Mass341.14
IUPAC Nametrimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride
SMILESCC(C)COC(=O)CC(C[N+](C)(C)C)OC(=O)[C@@H](C)S.[Cl-]
InChIInChI=1S/C14H27NO4S.ClH/c1-10(2)9-18-13(16)7-12(8-15(4,5)6)19-14(17)11(3)20;/h10-12H,7-9H2,1-6H3;1H/t11-,12?;/m1./s1
InChIKeyKLKXBWMEZJYZHE-BAVFUAOSSA-N
XLogP-1.48
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.90
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium
CID 11087487
trimethyl-[2-(2-methylpropanoyloxy)-4-oxopentyl]azanium
CID 90801109
(2-acetyloxy-4-oxo-4-propan-2-yloxybutyl)-trimethylazanium
CID 12905282
bis(2-methylpropyl) 2-sulfanylbutanedioate
CID 3017591
(3R)-3-(2-methylpropanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrobromide
CID 87463610
(3R)-3-(2-hydroxypropanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 87528568
3-(2-sulfanylacetyl)oxy-4-(trimethylazaniumyl)butanoate
CID 23319425
2-methylpropyl 3,4-di(propanoyloxy)butanoate
CID 139957342
[3-carboxy-2-(2,6,10,14-tetramethylpentadecanoyloxy)propyl]-trimethylazanium
CID 156961147
[3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium
CID 53477824
3-(2-methylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 6426901
3-(2-hydroxy-3-methylbutanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 118437361

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride?
The IUPAC name of trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride (CID 24835876) is trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride.
What is the SMILES notation for trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride?
The canonical SMILES for trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride is CC(C)COC(=O)CC(C[N+](C)(C)C)OC(=O)[C@@H](C)S.[Cl-].
What is the InChIKey of trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride?
The InChIKey is KLKXBWMEZJYZHE-BAVFUAOSSA-N. The full InChI is InChI=1S/C14H27NO4S.ClH/c1-10(2)9-18-13(16)7-12(8-15(4,5)6)19-14(17)11(3)20;/h10-12H,7-9H2,1-6H3;1H/t11-,12?;/m1./s1.
What are the key properties of trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride?
trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride has a molecular weight of 341.90 g/mol, XLogP of -1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride is sourced from PubChem (CID 24835876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).