[(1R)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl] acetate

C12H16NO3+ — CID 7055148

IUPAC[(1R)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1O)[C@@H](C)[NH2+]CC2
InChIInChI=1S/C12H15NO3/c1-7-10-6-11(15)12(16-8(2)14)5-9(10)3-4-13-7/h5-7,13,15H,3-4H2,1-2H3/p+1/t7-/m1/s1
InChIKeySCXYAPDHGBPYJK-SSDOTTSWSA-O
MW222.26 g/mol
LogP0.50
Rot. Bonds1

About [(1R)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl] acetate

[(1R)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl] acetate (PubChem CID 7055148) has the molecular formula C12H16NO3+ and a molecular weight of 222.26 g/mol. Its IUPAC name is [(1R)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl] acetate.

Molecular Properties

Compound Name[(1R)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl] acetate
PubChem CID7055148
Molecular FormulaC12H16NO3+
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name[(1R)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1O)[C@@H](C)[NH2+]CC2
InChIInChI=1S/C12H15NO3/c1-7-10-6-11(15)12(16-8(2)14)5-9(10)3-4-13-7/h5-7,13,15H,3-4H2,1-2H3/p+1/t7-/m1/s1
InChIKeySCXYAPDHGBPYJK-SSDOTTSWSA-O
XLogP0.50
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl] acetate?
The IUPAC name of [(1R)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl] acetate (CID 7055148) is [(1R)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl] acetate.
What is the SMILES notation for [(1R)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl] acetate?
The canonical SMILES for [(1R)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl] acetate is CC(=O)Oc1cc2c(cc1O)[C@@H](C)[NH2+]CC2.
What is the InChIKey of [(1R)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl] acetate?
The InChIKey is SCXYAPDHGBPYJK-SSDOTTSWSA-O. The full InChI is InChI=1S/C12H15NO3/c1-7-10-6-11(15)12(16-8(2)14)5-9(10)3-4-13-7/h5-7,13,15H,3-4H2,1-2H3/p+1/t7-/m1/s1.
What are the key properties of [(1R)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl] acetate?
[(1R)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl] acetate has a molecular weight of 222.26 g/mol, XLogP of 0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-7-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-6-yl] acetate is sourced from PubChem (CID 7055148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).