ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide

C12H24BrNO2 — CID 141243009

IUPACethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide
SMILESC=CC(=O)OC(C)C[N+](C)(CC)C(C)C.[Br-]
InChIInChI=1S/C12H24NO2.BrH/c1-7-12(14)15-11(5)9-13(6,8-2)10(3)4;/h7,10-11H,1,8-9H2,2-6H3;1H/q+1;/p-1
InChIKeyZGOZQKRTNBFKMZ-UHFFFAOYSA-M
MW294.23 g/mol
LogP-1.02
Rot. Bonds6

About ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide

ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide (PubChem CID 141243009) has the molecular formula C12H24BrNO2 and a molecular weight of 294.23 g/mol. Its IUPAC name is ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide.

Molecular Properties

Compound Nameethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide
PubChem CID141243009
Molecular FormulaC12H24BrNO2
Molecular Weight294.23 g/mol
Exact Mass293.10
IUPAC Nameethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide
SMILESC=CC(=O)OC(C)C[N+](C)(CC)C(C)C.[Br-]
InChIInChI=1S/C12H24NO2.BrH/c1-7-12(14)15-11(5)9-13(6,8-2)10(3)4;/h7,10-11H,1,8-9H2,2-6H3;1H/q+1;/p-1
InChIKeyZGOZQKRTNBFKMZ-UHFFFAOYSA-M
XLogP-1.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 172734708
CID 172734708
benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium
CID 3022823
dimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride
CID 87453745
dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
CID 174865877
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
CID 175422863
5-methylhexan-2-yl prop-2-enoate
CID 151222941
diethyl-methyl-(4,4,6,9,9-pentamethyl-11-prop-2-enoyloxydodec-6-en-2-yl)azanium
CID 91040046
4-methylpent-4-en-2-yl prop-2-enoate
CID 102248237
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
4-trichlorosilylbutan-2-yl prop-2-enoate
CID 141005988
[(2R)-4-trimethoxysilylbutan-2-yl] prop-2-enoate
CID 141155203

Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide?
The IUPAC name of ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide (CID 141243009) is ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide.
What is the SMILES notation for ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide?
The canonical SMILES for ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide is C=CC(=O)OC(C)C[N+](C)(CC)C(C)C.[Br-].
What is the InChIKey of ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide?
The InChIKey is ZGOZQKRTNBFKMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24NO2.BrH/c1-7-12(14)15-11(5)9-13(6,8-2)10(3)4;/h7,10-11H,1,8-9H2,2-6H3;1H/q+1;/p-1.
What are the key properties of ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide?
ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide has a molecular weight of 294.23 g/mol, XLogP of -1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide is sourced from PubChem (CID 141243009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).