(4-bromo-3-methyl-1,2-oxazol-5-yl)methyl-diethyl-methylazanium bromide

C10H18Br2N2O — CID 44783854

IUPAC(4-bromo-3-methyl-1,2-oxazol-5-yl)methyl-diethyl-methylazanium bromide
SMILESCC[N+](C)(CC)Cc1onc(C)c1Br.[Br-]
InChIInChI=1S/C10H18BrN2O.BrH/c1-5-13(4,6-2)7-9-10(11)8(3)12-14-9;/h5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyPTRNQIHANIHNAY-UHFFFAOYSA-M
MW342.08 g/mol
LogP-0.26
Rot. Bonds4

About (4-bromo-3-methyl-1,2-oxazol-5-yl)methyl-diethyl-methylazanium bromide

(4-bromo-3-methyl-1,2-oxazol-5-yl)methyl-diethyl-methylazanium bromide (PubChem CID 44783854) has the molecular formula C10H18Br2N2O and a molecular weight of 342.08 g/mol. Its IUPAC name is (4-bromo-3-methyl-1,2-oxazol-5-yl)methyl-diethyl-methylazanium bromide.

Molecular Properties

Compound Name(4-bromo-3-methyl-1,2-oxazol-5-yl)methyl-diethyl-methylazanium bromide
PubChem CID44783854
Molecular FormulaC10H18Br2N2O
Molecular Weight342.08 g/mol
Exact Mass339.98
IUPAC Name(4-bromo-3-methyl-1,2-oxazol-5-yl)methyl-diethyl-methylazanium bromide
SMILESCC[N+](C)(CC)Cc1onc(C)c1Br.[Br-]
InChIInChI=1S/C10H18BrN2O.BrH/c1-5-13(4,6-2)7-9-10(11)8(3)12-14-9;/h5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyPTRNQIHANIHNAY-UHFFFAOYSA-M
XLogP-0.26
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.08
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-3-methyl-1,2-oxazol-5-yl)methyl]-N-ethylethanamine
CID 13312712
N-[(4-bromo-3-methyl-1,2-oxazol-5-yl)methyl]-2-hydroxy-N-methylethanesulfonamide
CID 166377149
4-bromo-5-tert-butyl-3-methyl-1,2-oxazole
CID 135170621
4-bromo-5-(cyclohexylmethylsulfonylmethyl)-3-methyl-1,2-oxazole
CID 167971874
5-(bromomethyl)-4-chloro-3-methyl-1,2-oxazole
CID 13228133
4-bromo-5-ethyl-1,2-oxazol-3-amine
CID 79555954
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-cyclopropyl-1,2,4-oxadiazole
CID 62129263
(3-bromo-4-methyl-1,2-oxazol-5-yl)methanol
CID 10899459
ethyl 4-bromo-5-ethyl-1,2-oxazole-3-carboxylate
CID 23006238
4-bromo-1-(ethylsulfanylmethyl)-3,5-dimethylpyrazole
CID 130678100
5-bromo-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-propylpyrimidin-4-amine
CID 66295171
N-(4-bromophenyl)-5-ethyl-3-methyl-1,2-oxazole-4-carboxamide
CID 112760658

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methyl-1,2-oxazol-5-yl)methyl-diethyl-methylazanium bromide?
The IUPAC name of (4-bromo-3-methyl-1,2-oxazol-5-yl)methyl-diethyl-methylazanium bromide (CID 44783854) is (4-bromo-3-methyl-1,2-oxazol-5-yl)methyl-diethyl-methylazanium bromide.
What is the SMILES notation for (4-bromo-3-methyl-1,2-oxazol-5-yl)methyl-diethyl-methylazanium bromide?
The canonical SMILES for (4-bromo-3-methyl-1,2-oxazol-5-yl)methyl-diethyl-methylazanium bromide is CC[N+](C)(CC)Cc1onc(C)c1Br.[Br-].
What is the InChIKey of (4-bromo-3-methyl-1,2-oxazol-5-yl)methyl-diethyl-methylazanium bromide?
The InChIKey is PTRNQIHANIHNAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18BrN2O.BrH/c1-5-13(4,6-2)7-9-10(11)8(3)12-14-9;/h5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (4-bromo-3-methyl-1,2-oxazol-5-yl)methyl-diethyl-methylazanium bromide?
(4-bromo-3-methyl-1,2-oxazol-5-yl)methyl-diethyl-methylazanium bromide has a molecular weight of 342.08 g/mol, XLogP of -0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methyl-1,2-oxazol-5-yl)methyl-diethyl-methylazanium bromide is sourced from PubChem (CID 44783854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).