2-benzyl-2-ethyl-5,6-dimethoxy-1,3-dihydroisoindol-2-ium

C19H24NO2+ — CID 22166083

IUPAC2-benzyl-2-ethyl-5,6-dimethoxy-1,3-dihydroisoindol-2-ium
SMILESCC[N+]1(Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C19H24NO2/c1-4-20(12-15-8-6-5-7-9-15)13-16-10-18(21-2)19(22-3)11-17(16)14-20/h5-11H,4,12-14H2,1-3H3/q+1
InChIKeyAMVHXRPGCDQDSE-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.75
Rot. Bonds5

About 2-benzyl-2-ethyl-5,6-dimethoxy-1,3-dihydroisoindol-2-ium

2-benzyl-2-ethyl-5,6-dimethoxy-1,3-dihydroisoindol-2-ium (PubChem CID 22166083) has the molecular formula C19H24NO2+ and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-benzyl-2-ethyl-5,6-dimethoxy-1,3-dihydroisoindol-2-ium.

Molecular Properties

Compound Name2-benzyl-2-ethyl-5,6-dimethoxy-1,3-dihydroisoindol-2-ium
PubChem CID22166083
Molecular FormulaC19H24NO2+
Molecular Weight298.41 g/mol
Exact Mass298.18
IUPAC Name2-benzyl-2-ethyl-5,6-dimethoxy-1,3-dihydroisoindol-2-ium
SMILESCC[N+]1(Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C19H24NO2/c1-4-20(12-15-8-6-5-7-9-15)13-16-10-18(21-2)19(22-3)11-17(16)14-20/h5-11H,4,12-14H2,1-3H3/q+1
InChIKeyAMVHXRPGCDQDSE-UHFFFAOYSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.75
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

1-benzyl-1-ethylaziridin-1-ium
CID 23618154
2-benzyl-2-(2-phenylethyl)-1,3-dihydroisoindol-2-ium-5,6-diol
CID 22166053
6,7,14,15-tetramethoxytetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene
CID 172869288
1-benzyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
CID 15587283
5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 100981956
1,5-dibenzyl-2,4-dimethoxybenzene
CID 134865682
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 10902071
methoxymethylbenzene;silane
CID 174277199
(1R)-1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 7157325
2-benzyl-5,6-dimethoxy-3H-1,2-benzothiazole 1-oxide
CID 14297049
2-phenyl-1-(2,4,5-trimethoxyphenyl)ethanone
CID 15228893

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-ethyl-5,6-dimethoxy-1,3-dihydroisoindol-2-ium?
The IUPAC name of 2-benzyl-2-ethyl-5,6-dimethoxy-1,3-dihydroisoindol-2-ium (CID 22166083) is 2-benzyl-2-ethyl-5,6-dimethoxy-1,3-dihydroisoindol-2-ium.
What is the SMILES notation for 2-benzyl-2-ethyl-5,6-dimethoxy-1,3-dihydroisoindol-2-ium?
The canonical SMILES for 2-benzyl-2-ethyl-5,6-dimethoxy-1,3-dihydroisoindol-2-ium is CC[N+]1(Cc2ccccc2)Cc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 2-benzyl-2-ethyl-5,6-dimethoxy-1,3-dihydroisoindol-2-ium?
The InChIKey is AMVHXRPGCDQDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24NO2/c1-4-20(12-15-8-6-5-7-9-15)13-16-10-18(21-2)19(22-3)11-17(16)14-20/h5-11H,4,12-14H2,1-3H3/q+1.
What are the key properties of 2-benzyl-2-ethyl-5,6-dimethoxy-1,3-dihydroisoindol-2-ium?
2-benzyl-2-ethyl-5,6-dimethoxy-1,3-dihydroisoindol-2-ium has a molecular weight of 298.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-ethyl-5,6-dimethoxy-1,3-dihydroisoindol-2-ium is sourced from PubChem (CID 22166083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).