(4-methoxy-2-methoxycarbonyl-4-oxobutyl)sulfanylmethyl-trimethylazanium

C11H22NO4S+ — CID 89220490

IUPAC(4-methoxy-2-methoxycarbonyl-4-oxobutyl)sulfanylmethyl-trimethylazanium
SMILESCOC(=O)CC(CSC[N+](C)(C)C)C(=O)OC
InChIInChI=1S/C11H22NO4S/c1-12(2,3)8-17-7-9(11(14)16-5)6-10(13)15-4/h9H,6-8H2,1-5H3/q+1
InChIKeyCJJFZFFLIWEUHW-UHFFFAOYSA-N
MW264.37 g/mol
LogP0.74
Rot. Bonds7

About (4-methoxy-2-methoxycarbonyl-4-oxobutyl)sulfanylmethyl-trimethylazanium

(4-methoxy-2-methoxycarbonyl-4-oxobutyl)sulfanylmethyl-trimethylazanium (PubChem CID 89220490) has the molecular formula C11H22NO4S+ and a molecular weight of 264.37 g/mol. Its IUPAC name is (4-methoxy-2-methoxycarbonyl-4-oxobutyl)sulfanylmethyl-trimethylazanium.

Molecular Properties

Compound Name(4-methoxy-2-methoxycarbonyl-4-oxobutyl)sulfanylmethyl-trimethylazanium
PubChem CID89220490
Molecular FormulaC11H22NO4S+
Molecular Weight264.37 g/mol
Exact Mass264.13
IUPAC Name(4-methoxy-2-methoxycarbonyl-4-oxobutyl)sulfanylmethyl-trimethylazanium
SMILESCOC(=O)CC(CSC[N+](C)(C)C)C(=O)OC
InChIInChI=1S/C11H22NO4S/c1-12(2,3)8-17-7-9(11(14)16-5)6-10(13)15-4/h9H,6-8H2,1-5H3/q+1
InChIKeyCJJFZFFLIWEUHW-UHFFFAOYSA-N
XLogP0.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl hexane-1,2,4-tricarboxylate
CID 58784992
(4-methoxy-2-methoxycarbonyl-4-oxobutyl)-oxido-oxophosphanium
CID 6372064
dimethyl 2-[(dimethylamino)methyl]butanedioate
CID 11106437
dimethyl (2R)-2-aminobutanedioate
CID 6994535
dimethyl 2-[[formyl(methyl)amino]methyl]butanedioate
CID 25128449
dimethyl 2-phosphanylbutanedioate
CID 57266092
dimethyl (2R)-2-acetyloxybutanedioate
CID 12723152
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
dimethyl (2R,3S)-2,3-dihydroxypentanedioate
CID 10943312
dimethyl (2S,3R)-2,3-dihydroxypentanedioate
CID 132966642
9-[(2R)-2-amino-4-methoxy-4-oxobutyl]sulfanyl-2-(2-methoxy-2-oxoethyl)nonanoic acid
CID 54351380
methyl (3S)-4-amino-3-methyl-4-oxobutanoate
CID 146955402

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methoxycarbonyl-4-oxobutyl)sulfanylmethyl-trimethylazanium?
The IUPAC name of (4-methoxy-2-methoxycarbonyl-4-oxobutyl)sulfanylmethyl-trimethylazanium (CID 89220490) is (4-methoxy-2-methoxycarbonyl-4-oxobutyl)sulfanylmethyl-trimethylazanium.
What is the SMILES notation for (4-methoxy-2-methoxycarbonyl-4-oxobutyl)sulfanylmethyl-trimethylazanium?
The canonical SMILES for (4-methoxy-2-methoxycarbonyl-4-oxobutyl)sulfanylmethyl-trimethylazanium is COC(=O)CC(CSC[N+](C)(C)C)C(=O)OC.
What is the InChIKey of (4-methoxy-2-methoxycarbonyl-4-oxobutyl)sulfanylmethyl-trimethylazanium?
The InChIKey is CJJFZFFLIWEUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO4S/c1-12(2,3)8-17-7-9(11(14)16-5)6-10(13)15-4/h9H,6-8H2,1-5H3/q+1.
What are the key properties of (4-methoxy-2-methoxycarbonyl-4-oxobutyl)sulfanylmethyl-trimethylazanium?
(4-methoxy-2-methoxycarbonyl-4-oxobutyl)sulfanylmethyl-trimethylazanium has a molecular weight of 264.37 g/mol, XLogP of 0.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methoxycarbonyl-4-oxobutyl)sulfanylmethyl-trimethylazanium is sourced from PubChem (CID 89220490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).