6-ethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium

C13H20NO+ — CID 3029150

IUPAC6-ethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
SMILESCCOc1ccc2c(c1)CC[N+](C)(C)C2
InChIInChI=1S/C13H20NO/c1-4-15-13-6-5-12-10-14(2,3)8-7-11(12)9-13/h5-6,9H,4,7-8,10H2,1-3H3/q+1
InChIKeyAWPKHERQGZBOHV-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.22
Rot. Bonds2

About 6-ethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium

6-ethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium (PubChem CID 3029150) has the molecular formula C13H20NO+ and a molecular weight of 206.31 g/mol. Its IUPAC name is 6-ethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium.

Molecular Properties

Compound Name6-ethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
PubChem CID3029150
Molecular FormulaC13H20NO+
Molecular Weight206.31 g/mol
Exact Mass206.15
IUPAC Name6-ethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
SMILESCCOc1ccc2c(c1)CC[N+](C)(C)C2
InChIInChI=1S/C13H20NO/c1-4-15-13-6-5-12-10-14(2,3)8-7-11(12)9-13/h5-6,9H,4,7-8,10H2,1-3H3/q+1
InChIKeyAWPKHERQGZBOHV-UHFFFAOYSA-N
XLogP2.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-ethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium?
The IUPAC name of 6-ethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium (CID 3029150) is 6-ethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium.
What is the SMILES notation for 6-ethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium?
The canonical SMILES for 6-ethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium is CCOc1ccc2c(c1)CC[N+](C)(C)C2.
What is the InChIKey of 6-ethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium?
The InChIKey is AWPKHERQGZBOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO/c1-4-15-13-6-5-12-10-14(2,3)8-7-11(12)9-13/h5-6,9H,4,7-8,10H2,1-3H3/q+1.
What are the key properties of 6-ethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium?
6-ethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium has a molecular weight of 206.31 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium is sourced from PubChem (CID 3029150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).