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

C15H27BrN2O2S — CID 167665488

IUPACtriethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide
SMILESCC[N+](CC)(CC)CCC(=O)OCCc1scnc1C.[Br-]
InChIInChI=1S/C15H27N2O2S.BrH/c1-5-17(6-2,7-3)10-8-15(18)19-11-9-14-13(4)16-12-20-14;/h12H,5-11H2,1-4H3;1H/q+1;/p-1
InChIKeyODMWGFJXZQYSGM-UHFFFAOYSA-M
MW379.36 g/mol
LogP-0.19
Rot. Bonds9

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

triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide (PubChem CID 167665488) has the molecular formula C15H27BrN2O2S and a molecular weight of 379.36 g/mol. Its IUPAC name is triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide.

Molecular Properties

Compound Nametriethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide
PubChem CID167665488
Molecular FormulaC15H27BrN2O2S
Molecular Weight379.36 g/mol
Exact Mass378.10
IUPAC Nametriethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide
SMILESCC[N+](CC)(CC)CCC(=O)OCCc1scnc1C.[Br-]
InChIInChI=1S/C15H27N2O2S.BrH/c1-5-17(6-2,7-3)10-8-15(18)19-11-9-14-13(4)16-12-20-14;/h12H,5-11H2,1-4H3;1H/q+1;/p-1
InChIKeyODMWGFJXZQYSGM-UHFFFAOYSA-M
XLogP-0.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 5-0.19
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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Frequently Asked Questions

What is the IUPAC name of triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide?
The IUPAC name of triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide (CID 167665488) is triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide.
What is the SMILES notation for triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide?
The canonical SMILES for triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide is CC[N+](CC)(CC)CCC(=O)OCCc1scnc1C.[Br-].
What is the InChIKey of triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide?
The InChIKey is ODMWGFJXZQYSGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H27N2O2S.BrH/c1-5-17(6-2,7-3)10-8-15(18)19-11-9-14-13(4)16-12-20-14;/h12H,5-11H2,1-4H3;1H/q+1;/p-1.
What are the key properties of triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide?
triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide has a molecular weight of 379.36 g/mol, XLogP of -0.19, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-3-oxopropyl]azanium bromide is sourced from PubChem (CID 167665488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).