5,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide

C12H16INO2 — CID 117055381

IUPAC5,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
SMILESCOc1ccc(OC)c2c1C=[N+](C)CC2.[I-]
InChIInChI=1S/C12H16NO2.HI/c1-13-7-6-9-10(8-13)12(15-3)5-4-11(9)14-2;/h4-5,8H,6-7H2,1-3H3;1H/q+1;/p-1
InChIKeyNCOSBYGOJRCSQN-UHFFFAOYSA-M
MW333.17 g/mol
LogP-1.67
Rot. Bonds2

About 5,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide

5,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide (PubChem CID 117055381) has the molecular formula C12H16INO2 and a molecular weight of 333.17 g/mol. Its IUPAC name is 5,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide.

Molecular Properties

Compound Name5,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
PubChem CID117055381
Molecular FormulaC12H16INO2
Molecular Weight333.17 g/mol
Exact Mass333.02
IUPAC Name5,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
SMILESCOc1ccc(OC)c2c1C=[N+](C)CC2.[I-]
InChIInChI=1S/C12H16NO2.HI/c1-13-7-6-9-10(8-13)12(15-3)5-4-11(9)14-2;/h4-5,8H,6-7H2,1-3H3;1H/q+1;/p-1
InChIKeyNCOSBYGOJRCSQN-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

5,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
CID 117055383
5,8-dimethoxy-1,2-dimethyl-3,4-dihydroisoquinolin-2-ium
CID 91665039
5,8-dimethoxy-3,4-dihydronaphthalene-2-carbaldehyde
CID 13208574
5-methoxy-8-(1-methylpyridin-1-ium-4-yl)-1,2,3,4-tetrahydroisoquinoline
CID 69448462
4-fluoro-7-methoxy-2,3-dihydro-1H-indene
CID 23208941
2,3-diiodo-1,4-dimethoxybenzene
CID 11653980
(2S)-5,8-dimethoxy-1,2-dihydronaphthalen-2-ol
CID 101157510
ethane;5-methoxy-8-methyl-1,2,3,4-tetrahydroisoquinoline
CID 145416816
4-methoxy-5,6-dihydronaphthalene-1-carbaldehyde
CID 163784821
1-(7-methoxy-2,3-dihydro-1H-inden-4-yl)cyclopropan-1-amine
CID 84777430
4-methoxy-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 84716986
4-(1-cyclopropylideneethyl)-1-methoxy-2-methylbenzene;ethane
CID 143989160

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide?
The IUPAC name of 5,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide (CID 117055381) is 5,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide.
What is the SMILES notation for 5,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide?
The canonical SMILES for 5,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide is COc1ccc(OC)c2c1C=[N+](C)CC2.[I-].
What is the InChIKey of 5,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide?
The InChIKey is NCOSBYGOJRCSQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16NO2.HI/c1-13-7-6-9-10(8-13)12(15-3)5-4-11(9)14-2;/h4-5,8H,6-7H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 5,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide?
5,8-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 5,8-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide is sourced from PubChem (CID 117055381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).