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

C16H15Br2NO — CID 134130646

IUPAC2-(2-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
SMILESCOc1cccc2c1C=[N+](c1ccccc1Br)CC2.[Br-]
InChIInChI=1S/C16H15BrNO.BrH/c1-19-16-8-4-5-12-9-10-18(11-13(12)16)15-7-3-2-6-14(15)17;/h2-8,11H,9-10H2,1H3;1H/q+1;/p-1
InChIKeyPZQNOLGPGIPVES-UHFFFAOYSA-M
MW397.11 g/mol
LogP0.78
Rot. Bonds2

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

2-(2-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide (PubChem CID 134130646) has the molecular formula C16H15Br2NO and a molecular weight of 397.11 g/mol. Its IUPAC name is 2-(2-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-(2-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
PubChem CID134130646
Molecular FormulaC16H15Br2NO
Molecular Weight397.11 g/mol
Exact Mass394.95
IUPAC Name2-(2-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
SMILESCOc1cccc2c1C=[N+](c1ccccc1Br)CC2.[Br-]
InChIInChI=1S/C16H15BrNO.BrH/c1-19-16-8-4-5-12-9-10-18(11-13(12)16)15-7-3-2-6-14(15)17;/h2-8,11H,9-10H2,1H3;1H/q+1;/p-1
InChIKeyPZQNOLGPGIPVES-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-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile
CID 134136282
2-(3-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
CID 134143160
2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium
CID 13211587
1-bromo-2-methoxybenzene;ethane
CID 91096433
4-bromo-5-methoxy-9H-fluorene
CID 151444335
1,2-dibromo-3-methoxybenzene
CID 11958056
1-bromo-3-methoxy-2-methylbenzene
CID 18505255
2-(8-methoxy-3,4-dihydronaphthalen-2-yl)-N-methylpropan-2-amine
CID 105490126
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
5-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalene
CID 177395557
(2-bromophenyl)-bis(2,6-dimethoxyphenyl)phosphane
CID 151973130
4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene
CID 10694042

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
The IUPAC name of 2-(2-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide (CID 134130646) is 2-(2-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide.
What is the SMILES notation for 2-(2-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
The canonical SMILES for 2-(2-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide is COc1cccc2c1C=[N+](c1ccccc1Br)CC2.[Br-].
What is the InChIKey of 2-(2-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
The InChIKey is PZQNOLGPGIPVES-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15BrNO.BrH/c1-19-16-8-4-5-12-9-10-18(11-13(12)16)15-7-3-2-6-14(15)17;/h2-8,11H,9-10H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(2-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
2-(2-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-(2-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide is sourced from PubChem (CID 134130646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).