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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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).