triethyl-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-oxoethyl]azanium bromide

C14H25BrN2O2S — CID 167666489

IUPACtriethyl-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-oxoethyl]azanium bromide
SMILESCC[N+](CC)(CC)CC(=O)OCCc1scnc1C.[Br-]
InChIInChI=1S/C14H25N2O2S.BrH/c1-5-16(6-2,7-3)10-14(17)18-9-8-13-12(4)15-11-19-13;/h11H,5-10H2,1-4H3;1H/q+1;/p-1
InChIKeyPTAYULZFULPBQS-UHFFFAOYSA-M
MW365.34 g/mol
LogP-0.58
Rot. Bonds8

About triethyl-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-oxoethyl]azanium bromide

triethyl-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-oxoethyl]azanium bromide (PubChem CID 167666489) has the molecular formula C14H25BrN2O2S and a molecular weight of 365.34 g/mol. Its IUPAC name is triethyl-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-oxoethyl]azanium bromide.

Molecular Properties

Compound Nametriethyl-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-oxoethyl]azanium bromide
PubChem CID167666489
Molecular FormulaC14H25BrN2O2S
Molecular Weight365.34 g/mol
Exact Mass364.08
IUPAC Nametriethyl-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-oxoethyl]azanium bromide
SMILESCC[N+](CC)(CC)CC(=O)OCCc1scnc1C.[Br-]
InChIInChI=1S/C14H25N2O2S.BrH/c1-5-16(6-2,7-3)10-14(17)18-9-8-13-12(4)15-11-19-13;/h11H,5-10H2,1-4H3;1H/q+1;/p-1
InChIKeyPTAYULZFULPBQS-UHFFFAOYSA-M
XLogP-0.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(4-methyl-1,3-thiazol-5-yl)ethyl] butanedioate
CID 10406736
2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-ethoxypropanoate
CID 78873948
2-(4-methyl-1,3-thiazol-5-yl)ethyl cyclopropanecarboxylate
CID 11401580
O-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]hydroxylamine
CID 11228942
2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-(methylsulfanylmethyl)benzoate
CID 86917963
2-(4-methyl-1,3-thiazol-5-yl)ethyl 3-(4-ethoxyphenyl)prop-2-enoate
CID 78782493
2-(4-methyl-1,3-thiazol-5-yl)ethyl N-cyclohexylcarbamate
CID 23797383
methyl 3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]butanoate
CID 43536087
2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propanoic acid
CID 65444170
bis[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-oxoazanium
CID 66636338
2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-ethoxy-3-methylbenzoate
CID 86939183
2-(4-methyl-1,3-thiazol-5-yl)ethyl 4-methylpyridine-3-carboxylate
CID 75376218

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-oxoethyl]azanium bromide?
The IUPAC name of triethyl-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-oxoethyl]azanium bromide (CID 167666489) is triethyl-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-oxoethyl]azanium bromide.
What is the SMILES notation for triethyl-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-oxoethyl]azanium bromide?
The canonical SMILES for triethyl-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-oxoethyl]azanium bromide is CC[N+](CC)(CC)CC(=O)OCCc1scnc1C.[Br-].
What is the InChIKey of triethyl-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-oxoethyl]azanium bromide?
The InChIKey is PTAYULZFULPBQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H25N2O2S.BrH/c1-5-16(6-2,7-3)10-14(17)18-9-8-13-12(4)15-11-19-13;/h11H,5-10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of triethyl-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-oxoethyl]azanium bromide?
triethyl-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-oxoethyl]azanium bromide has a molecular weight of 365.34 g/mol, XLogP of -0.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-2-oxoethyl]azanium bromide is sourced from PubChem (CID 167666489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).