(3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-2-ium iodide

C17H18IN — CID 135007199

IUPAC(3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-2-ium iodide
SMILESC[C@H]1[C@H](c2ccccc2)c2ccccc2C=[N+]1C.[I-]
InChIInChI=1S/C17H18N.HI/c1-13-17(14-8-4-3-5-9-14)16-11-7-6-10-15(16)12-18(13)2;/h3-13,17H,1-2H3;1H/q+1;/p-1/t13-,17+;/m0./s1
InChIKeyKFFSTURCAFTKLT-OZIFAFRSSA-M
MW363.24 g/mol
LogP0.29
Rot. Bonds1

About (3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-2-ium iodide

(3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-2-ium iodide (PubChem CID 135007199) has the molecular formula C17H18IN and a molecular weight of 363.24 g/mol. Its IUPAC name is (3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-2-ium iodide.

Molecular Properties

Compound Name(3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-2-ium iodide
PubChem CID135007199
Molecular FormulaC17H18IN
Molecular Weight363.24 g/mol
Exact Mass363.05
IUPAC Name(3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-2-ium iodide
SMILESC[C@H]1[C@H](c2ccccc2)c2ccccc2C=[N+]1C.[I-]
InChIInChI=1S/C17H18N.HI/c1-13-17(14-8-4-3-5-9-14)16-11-7-6-10-15(16)12-18(13)2;/h3-13,17H,1-2H3;1H/q+1;/p-1/t13-,17+;/m0./s1
InChIKeyKFFSTURCAFTKLT-OZIFAFRSSA-M
XLogP0.29
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

(2S,4R)-N,N-dimethyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10106214
3,4-Dihydro-1-(phenylmethyl)isoquinoline
CID 32719
1-Phenyl-3-dimethylamino-1,2,3,4-tetrahydronaphthalene
CID 10015055
(2S,4S)-N,N-dimethyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10037815
N,N-dimethyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 132954
1-Phenyl-3,4-dihydroisoquinoline
CID 609926
1-Benzyl-3,4-dihydroisoquinoline hydrochloride
CID 45048805
(+)-cis-H2-PAT
CID 15657195
3-Methyl-1-phenethyl-3,4-dihydroisoquinoline hydrochloride
CID 24747746
1-Phenyl-3,4-dihydroisoquinoline hydrochloride
CID 12220823
trimethyl-[(2S,4R)-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl]azanium
CID 10046074
N,N-dimethyl-4-(2-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 42601570

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-2-ium iodide?
The IUPAC name of (3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-2-ium iodide (CID 135007199) is (3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-2-ium iodide.
What is the SMILES notation for (3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-2-ium iodide?
The canonical SMILES for (3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-2-ium iodide is C[C@H]1[C@H](c2ccccc2)c2ccccc2C=[N+]1C.[I-].
What is the InChIKey of (3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-2-ium iodide?
The InChIKey is KFFSTURCAFTKLT-OZIFAFRSSA-M. The full InChI is InChI=1S/C17H18N.HI/c1-13-17(14-8-4-3-5-9-14)16-11-7-6-10-15(16)12-18(13)2;/h3-13,17H,1-2H3;1H/q+1;/p-1/t13-,17+;/m0./s1.
What are the key properties of (3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-2-ium iodide?
(3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-2-ium iodide has a molecular weight of 363.24 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-2-ium iodide is sourced from PubChem (CID 135007199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).