benzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium

C15H22NO2+ — CID 174601755

IUPACbenzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium
SMILESC=CC(=O)OC(CC)[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C15H22NO2/c1-5-14(18-15(17)6-2)16(3,4)12-13-10-8-7-9-11-13/h6-11,14H,2,5,12H2,1,3-4H3/q+1
InChIKeyYVSHFIPUCAVHJS-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.73
Rot. Bonds6

About benzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium

benzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium (PubChem CID 174601755) has the molecular formula C15H22NO2+ and a molecular weight of 248.35 g/mol. Its IUPAC name is benzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium
PubChem CID174601755
Molecular FormulaC15H22NO2+
Molecular Weight248.35 g/mol
Exact Mass248.16
IUPAC Namebenzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium
SMILESC=CC(=O)OC(CC)[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C15H22NO2/c1-5-14(18-15(17)6-2)16(3,4)12-13-10-8-7-9-11-13/h6-11,14H,2,5,12H2,1,3-4H3/q+1
InChIKeyYVSHFIPUCAVHJS-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.73
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

benzyl-methyl-(1-prop-2-enoyloxypropyl)-prop-2-enylazanium
CID 174548375
benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium
CID 3022823
trimethyl(1-prop-2-enoyloxypropyl)azanium fluoride
CID 87225118
benzyl-diethyl-prop-2-enoyloxyazanium
CID 175405190
chloromethane;ethyl-dimethyl-[phenyl(prop-2-enoyloxy)methyl]azanium
CID 158829603
benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide
CID 142712837
(1-ethoxy-3-phenylpropyl) prop-2-enoate
CID 118662658
benzyl-ethyl-methyl-(3-prop-2-enoyloxypropyl)azanium iodide
CID 141382703
benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 142745009
benzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride
CID 87837686
benzyl-methyl-(methylamino)-[methyl(prop-2-enoyloxy)amino]azanium
CID 176657640
bis(3-ethylphenyl)methyl prop-2-enoate
CID 134554193

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium?
The IUPAC name of benzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium (CID 174601755) is benzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium.
What is the SMILES notation for benzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium?
The canonical SMILES for benzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium is C=CC(=O)OC(CC)[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium?
The InChIKey is YVSHFIPUCAVHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO2/c1-5-14(18-15(17)6-2)16(3,4)12-13-10-8-7-9-11-13/h6-11,14H,2,5,12H2,1,3-4H3/q+1.
What are the key properties of benzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium?
benzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium has a molecular weight of 248.35 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium is sourced from PubChem (CID 174601755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).