2-(3-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide

C16H15Br2NO — CID 134143160

IUPAC2-(3-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
SMILESCOc1cccc2c1C=[N+](c1cccc(Br)c1)CC2.[Br-]
InChIInChI=1S/C16H15BrNO.BrH/c1-19-16-7-2-4-12-8-9-18(11-15(12)16)14-6-3-5-13(17)10-14;/h2-7,10-11H,8-9H2,1H3;1H/q+1;/p-1
InChIKeyTWTMOJLPCSWFAX-UHFFFAOYSA-M
MW397.11 g/mol
LogP0.78
Rot. Bonds2

About 2-(3-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide

2-(3-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide (PubChem CID 134143160) has the molecular formula C16H15Br2NO and a molecular weight of 397.11 g/mol. Its IUPAC name is 2-(3-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-(3-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
PubChem CID134143160
Molecular FormulaC16H15Br2NO
Molecular Weight397.11 g/mol
Exact Mass394.95
IUPAC Name2-(3-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
SMILESCOc1cccc2c1C=[N+](c1cccc(Br)c1)CC2.[Br-]
InChIInChI=1S/C16H15BrNO.BrH/c1-19-16-7-2-4-12-8-9-18(11-15(12)16)14-6-3-5-13(17)10-14;/h2-7,10-11H,8-9H2,1H3;1H/q+1;/p-1
InChIKeyTWTMOJLPCSWFAX-UHFFFAOYSA-M
XLogP0.78
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.11
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
CID 134130646
2-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile
CID 134136282
2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium
CID 13211587
3-bromo-N-[3-(8-methoxy-3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]benzamide
CID 112832703
(2,6-dimethoxyphenyl) 3-bromobenzoate
CID 2552301
1-(3-bromophenyl)-1-(2,6-dimethoxyphenyl)-N-methylmethanamine
CID 116810308
4-(3-bromophenyl)-1,2-dimethoxybenzene
CID 83666367
2-(8-methoxy-3,4-dihydronaphthalen-2-yl)-N-methylpropan-2-amine
CID 105490126
1-bromo-3-[1-bromo-2-(2-methoxyphenyl)ethyl]benzene
CID 55225417
2-(3-bromophenyl)-3-methoxynaphthalene
CID 142353685
6,7,14,15-tetramethoxytetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene
CID 172869288
4-bromo-5-methoxy-9H-fluorene
CID 151444335

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
The IUPAC name of 2-(3-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide (CID 134143160) is 2-(3-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide.
What is the SMILES notation for 2-(3-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
The canonical SMILES for 2-(3-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide is COc1cccc2c1C=[N+](c1cccc(Br)c1)CC2.[Br-].
What is the InChIKey of 2-(3-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
The InChIKey is TWTMOJLPCSWFAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15BrNO.BrH/c1-19-16-7-2-4-12-8-9-18(11-15(12)16)14-6-3-5-13(17)10-14;/h2-7,10-11H,8-9H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
2-(3-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide has a molecular weight of 397.11 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide is sourced from PubChem (CID 134143160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).