5,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide

C12H16INO2 — CID 117055383

IUPAC5,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
SMILESCOc1cc2c(c(OC)c1)CC[N+](C)=C2.[I-]
InChIInChI=1S/C12H16NO2.HI/c1-13-5-4-11-9(8-13)6-10(14-2)7-12(11)15-3;/h6-8H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyOQJRMKQYBRESSW-UHFFFAOYSA-M
MW333.17 g/mol
LogP-1.67
Rot. Bonds2

About 5,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide

5,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide (PubChem CID 117055383) has the molecular formula C12H16INO2 and a molecular weight of 333.17 g/mol. Its IUPAC name is 5,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide.

Molecular Properties

Compound Name5,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
PubChem CID117055383
Molecular FormulaC12H16INO2
Molecular Weight333.17 g/mol
Exact Mass333.02
IUPAC Name5,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
SMILESCOc1cc2c(c(OC)c1)CC[N+](C)=C2.[I-]
InChIInChI=1S/C12H16NO2.HI/c1-13-5-4-11-9(8-13)6-10(14-2)7-12(11)15-3;/h6-8H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyOQJRMKQYBRESSW-UHFFFAOYSA-M
XLogP-1.67
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 5-1.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
CID 117055381
1,3,5-trimethoxy-2-[2-(2,4,6-trimethoxyphenyl)ethynyl]benzene
CID 4255842
1-bromo-4,6-dimethoxy-2,3-dihydro-1H-indene
CID 61384882
4,6-dimethoxy-2,3-dihydro-1H-inden-1-amine
CID 61382953
2-ethyl-6,8-dimethoxy-3,4-dihydroisoquinolin-2-ium
CID 58266749
(6R)-1,3-dimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 129392139
1-(benzenesulfonyl)-5,7-dimethoxy-3,4-dihydro-2H-quinoline
CID 110671607
5,7-dimethoxy-1-methyl-3,4-dihydro-2H-quinoline
CID 10512521
6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium
CID 23390867
(5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine
CID 101430966
2-(iodomethyl)-1,3,5-trimethoxybenzene
CID 10946751
5,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-quinoline
CID 84623903

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide?
The IUPAC name of 5,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide (CID 117055383) is 5,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide.
What is the SMILES notation for 5,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide?
The canonical SMILES for 5,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide is COc1cc2c(c(OC)c1)CC[N+](C)=C2.[I-].
What is the InChIKey of 5,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide?
The InChIKey is OQJRMKQYBRESSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16NO2.HI/c1-13-5-4-11-9(8-13)6-10(14-2)7-12(11)15-3;/h6-8H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 5,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide?
5,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide has a molecular weight of 333.17 g/mol, XLogP of -1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide is sourced from PubChem (CID 117055383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).