6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride

C12H18ClNO2 — CID 22661

IUPAC6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride
SMILESCCOc1cc2c(cc1OC)C[NH2+]CC2.[Cl-]
InChIInChI=1S/C12H17NO2.ClH/c1-3-15-12-6-9-4-5-13-8-10(9)7-11(12)14-2;/h6-7,13H,3-5,8H2,1-2H3;1H
InChIKeyCYNNLQKCAXEVJN-UHFFFAOYSA-N
MW243.73 g/mol
LogP-2.28
Rot. Bonds3

About 6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride

6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride (PubChem CID 22661) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride.

Molecular Properties

Compound Name6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride
PubChem CID22661
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride
SMILESCCOc1cc2c(cc1OC)C[NH2+]CC2.[Cl-]
InChIInChI=1S/C12H17NO2.ClH/c1-3-15-12-6-9-4-5-13-8-10(9)7-11(12)14-2;/h6-7,13H,3-5,8H2,1-2H3;1H
InChIKeyCYNNLQKCAXEVJN-UHFFFAOYSA-N
XLogP-2.28
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 5-2.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride?
The IUPAC name of 6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride (CID 22661) is 6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride.
What is the SMILES notation for 6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride?
The canonical SMILES for 6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride is CCOc1cc2c(cc1OC)C[NH2+]CC2.[Cl-].
What is the InChIKey of 6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride?
The InChIKey is CYNNLQKCAXEVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-3-15-12-6-9-4-5-13-8-10(9)7-11(12)14-2;/h6-7,13H,3-5,8H2,1-2H3;1H.
What are the key properties of 6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride?
6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride has a molecular weight of 243.73 g/mol, XLogP of -2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium chloride is sourced from PubChem (CID 22661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).