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

C16H15BrClNO — CID 134134496

IUPAC2-(3-chlorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
SMILESCOc1cccc2c1C=[N+](c1cccc(Cl)c1)CC2.[Br-]
InChIInChI=1S/C16H15ClNO.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
InChIKeyGCGFFOXHPDQHQF-UHFFFAOYSA-M
MW352.66 g/mol
LogP0.67
Rot. Bonds2

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

2-(3-chlorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide (PubChem CID 134134496) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
PubChem CID134134496
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC Name2-(3-chlorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
SMILESCOc1cccc2c1C=[N+](c1cccc(Cl)c1)CC2.[Br-]
InChIInChI=1S/C16H15ClNO.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
InChIKeyGCGFFOXHPDQHQF-UHFFFAOYSA-M
XLogP0.67
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.66
LogP ≤ 50.67
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
The IUPAC name of 2-(3-chlorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide (CID 134134496) is 2-(3-chlorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide.
What is the SMILES notation for 2-(3-chlorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
The canonical SMILES for 2-(3-chlorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide is COc1cccc2c1C=[N+](c1cccc(Cl)c1)CC2.[Br-].
What is the InChIKey of 2-(3-chlorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
The InChIKey is GCGFFOXHPDQHQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15ClNO.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-chlorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide?
2-(3-chlorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide has a molecular weight of 352.66 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide is sourced from PubChem (CID 134134496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).