2,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol

C12H18NO2+ — CID 3029148

IUPAC2,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol
SMILESCC1Cc2cc(O)c(O)cc2C[N+]1(C)C
InChIInChI=1S/C12H17NO2/c1-8-4-9-5-11(14)12(15)6-10(9)7-13(8,2)3/h5-6,8H,4,7H2,1-3H3,(H-,14,15)/p+1
InChIKeyAYFZKGITGOKQKT-UHFFFAOYSA-O
MW208.28 g/mol
LogP1.62
Rot. Bonds

About 2,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol

2,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol (PubChem CID 3029148) has the molecular formula C12H18NO2+ and a molecular weight of 208.28 g/mol. Its IUPAC name is 2,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol.

Molecular Properties

Compound Name2,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol
PubChem CID3029148
Molecular FormulaC12H18NO2+
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Name2,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol
SMILESCC1Cc2cc(O)c(O)cc2C[N+]1(C)C
InChIInChI=1S/C12H17NO2/c1-8-4-9-5-11(14)12(15)6-10(9)7-13(8,2)3/h5-6,8H,4,7H2,1-3H3,(H-,14,15)/p+1
InChIKeyAYFZKGITGOKQKT-UHFFFAOYSA-O
XLogP1.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6,7-diol
CID 92954178
(7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol chloride
CID 127258881
(1R,3R)-6-methoxy-1,2,2,3-tetramethyl-3,4-dihydro-1H-isoquinolin-2-ium-8-ol
CID 15489411
(6R)-6-amino-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrobromide
CID 70067167
bis(propan-2-one);tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene-5,6,12,13,19,20-hexol
CID 139071793
2,3-dihydro-1H-indene-5,6-diol
CID 13058959
(2S,3S)-6-bromo-3-methyl-1,2,3,4-tetrahydronaphthalen-2-ol
CID 147048026
2-benzyl-2-propan-2-yl-1,3-dihydroisoindol-2-ium-5,6-diol
CID 22166041
(3R)-3-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 826427
1,1-dipropyl-2,3-dihydroindol-1-ium-5,6-diol
CID 10776138
benzene;6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 142501010
(5-bromo-6-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamic acid
CID 69194674

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol?
The IUPAC name of 2,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol (CID 3029148) is 2,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol.
What is the SMILES notation for 2,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol?
The canonical SMILES for 2,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol is CC1Cc2cc(O)c(O)cc2C[N+]1(C)C.
What is the InChIKey of 2,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol?
The InChIKey is AYFZKGITGOKQKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17NO2/c1-8-4-9-5-11(14)12(15)6-10(9)7-13(8,2)3/h5-6,8H,4,7H2,1-3H3,(H-,14,15)/p+1.
What are the key properties of 2,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol?
2,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol has a molecular weight of 208.28 g/mol, XLogP of 1.62, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6,7-diol is sourced from PubChem (CID 3029148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).