tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium

C12H24NO2+ — CID 175422863

IUPACtert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OC(C)[N+](C)(CC)C(C)(C)C
InChIInChI=1S/C12H24NO2/c1-8-11(14)15-10(3)13(7,9-2)12(4,5)6/h8,10H,1,9H2,2-7H3/q+1
InChIKeyAZYUFQSTSPNLGC-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium

tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium (PubChem CID 175422863) has the molecular formula C12H24NO2+ and a molecular weight of 214.33 g/mol. Its IUPAC name is tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium.

Molecular Properties

Compound Nametert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
PubChem CID175422863
Molecular FormulaC12H24NO2+
Molecular Weight214.33 g/mol
Exact Mass214.18
IUPAC Nametert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OC(C)[N+](C)(CC)C(C)(C)C
InChIInChI=1S/C12H24NO2/c1-8-11(14)15-10(3)13(7,9-2)12(4,5)6/h8,10H,1,9H2,2-7H3/q+1
InChIKeyAZYUFQSTSPNLGC-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium
CID 174865877
ethyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium;methyl sulfate
CID 141255584
CID 172734708
CID 172734708
decyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium
CID 171783669
dimethyl-pentyl-(1-prop-2-enoyloxyethyl)azanium chloride
CID 171783670
diethyl-(3-hydroxypropyl)-(1-prop-2-enoyloxyethyl)azanium chloride
CID 87383107
ethyl-dimethoxy-(1-prop-2-enoyloxyethoxy)azanium
CID 174899097
ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide
CID 141243009
ethyl sulfate;triethyl(1-prop-2-enoyloxyethyl)azanium
CID 87985729
1-(2,2-dimethylpropylamino)ethyl prop-2-enoate
CID 22901740
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
3-aminopropyl-dimethyl-(1-prop-2-enoyloxyethyl)azanium chloride
CID 160936400

Frequently Asked Questions

What is the IUPAC name of tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium?
The IUPAC name of tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium (CID 175422863) is tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium.
What is the SMILES notation for tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium?
The canonical SMILES for tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium is C=CC(=O)OC(C)[N+](C)(CC)C(C)(C)C.
What is the InChIKey of tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium?
The InChIKey is AZYUFQSTSPNLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO2/c1-8-11(14)15-10(3)13(7,9-2)12(4,5)6/h8,10H,1,9H2,2-7H3/q+1.
What are the key properties of tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium?
tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium has a molecular weight of 214.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-ethyl-methyl-(1-prop-2-enoyloxyethyl)azanium is sourced from PubChem (CID 175422863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).