dimethyl-(1-phenyl-1-prop-2-enoyloxyethyl)-propylazanium

C16H24NO2+ — CID 158895838

IUPACdimethyl-(1-phenyl-1-prop-2-enoyloxyethyl)-propylazanium
SMILESC=CC(=O)OC(C)(c1ccccc1)[N+](C)(C)CCC
InChIInChI=1S/C16H24NO2/c1-6-13-17(4,5)16(3,19-15(18)7-2)14-11-9-8-10-12-14/h7-12H,2,6,13H2,1,3-5H3/q+1
InChIKeyLNDOFOUCIUYABP-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.07
Rot. Bonds6

About dimethyl-(1-phenyl-1-prop-2-enoyloxyethyl)-propylazanium

dimethyl-(1-phenyl-1-prop-2-enoyloxyethyl)-propylazanium (PubChem CID 158895838) has the molecular formula C16H24NO2+ and a molecular weight of 262.37 g/mol. Its IUPAC name is dimethyl-(1-phenyl-1-prop-2-enoyloxyethyl)-propylazanium.

Molecular Properties

Compound Namedimethyl-(1-phenyl-1-prop-2-enoyloxyethyl)-propylazanium
PubChem CID158895838
Molecular FormulaC16H24NO2+
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Namedimethyl-(1-phenyl-1-prop-2-enoyloxyethyl)-propylazanium
SMILESC=CC(=O)OC(C)(c1ccccc1)[N+](C)(C)CCC
InChIInChI=1S/C16H24NO2/c1-6-13-17(4,5)16(3,19-15(18)7-2)14-11-9-8-10-12-14/h7-12H,2,6,13H2,1,3-5H3/q+1
InChIKeyLNDOFOUCIUYABP-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.07
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

3-phenylpentan-3-yl prop-2-enoate
CID 22709184
(1-phenyl-1-phenylmethoxyethyl) prop-2-enoate
CID 175303935
(2-methyl-2-phenylpropyl) prop-2-enoate
CID 141318899
(1-phenyl-1-phosphonooxypropyl) prop-2-enoate
CID 174732463
[2-phenyl-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 139685478
dimethyl-octyl-(2-prop-2-enoyloxypropan-2-yl)azanium
CID 174984277
benzyl-methyl-(2-prop-2-enoyloxybutan-2-yl)-prop-2-enylazanium chloride
CID 174550914
(3-phenyl-3-prop-2-enoyloxy-3-trichlorosilylpropyl) prop-2-enoate
CID 171535388
(1-amino-2-cyano-1-phenylethyl) prop-2-enoate
CID 166665054
4-[4-(2-phenylpropan-2-yl)phenoxy]butyl prop-2-enoate
CID 175070741
triethyl(2-prop-2-enoyloxypropan-2-yl)azanium chloride
CID 161382669
[1-phenoxy-1-[4-[4-(1-phenoxy-1-prop-2-enoyloxypropoxy)phenyl]phenoxy]propyl] prop-2-enoate
CID 89187894

Frequently Asked Questions

What is the IUPAC name of dimethyl-(1-phenyl-1-prop-2-enoyloxyethyl)-propylazanium?
The IUPAC name of dimethyl-(1-phenyl-1-prop-2-enoyloxyethyl)-propylazanium (CID 158895838) is dimethyl-(1-phenyl-1-prop-2-enoyloxyethyl)-propylazanium.
What is the SMILES notation for dimethyl-(1-phenyl-1-prop-2-enoyloxyethyl)-propylazanium?
The canonical SMILES for dimethyl-(1-phenyl-1-prop-2-enoyloxyethyl)-propylazanium is C=CC(=O)OC(C)(c1ccccc1)[N+](C)(C)CCC.
What is the InChIKey of dimethyl-(1-phenyl-1-prop-2-enoyloxyethyl)-propylazanium?
The InChIKey is LNDOFOUCIUYABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24NO2/c1-6-13-17(4,5)16(3,19-15(18)7-2)14-11-9-8-10-12-14/h7-12H,2,6,13H2,1,3-5H3/q+1.
What are the key properties of dimethyl-(1-phenyl-1-prop-2-enoyloxyethyl)-propylazanium?
dimethyl-(1-phenyl-1-prop-2-enoyloxyethyl)-propylazanium has a molecular weight of 262.37 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(1-phenyl-1-prop-2-enoyloxyethyl)-propylazanium is sourced from PubChem (CID 158895838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).