2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide

C25H19BrN2 — CID 44888161

IUPAC2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide
SMILES[Br-].c1ccc(C[n+]2ccc3ccccc3c2-c2nccc3ccccc23)cc1
InChIInChI=1S/C25H19N2.BrH/c1-2-8-19(9-3-1)18-27-17-15-21-11-5-7-13-23(21)25(27)24-22-12-6-4-10-20(22)14-16-26-24;/h1-17H,18H2;1H/q+1;/p-1
InChIKeyYKLOUXCBYUOHCX-UHFFFAOYSA-M
MW427.35 g/mol
LogP2.39
Rot. Bonds3

About 2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide

2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide (PubChem CID 44888161) has the molecular formula C25H19BrN2 and a molecular weight of 427.35 g/mol. Its IUPAC name is 2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide.

Molecular Properties

Compound Name2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide
PubChem CID44888161
Molecular FormulaC25H19BrN2
Molecular Weight427.35 g/mol
Exact Mass426.07
IUPAC Name2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide
SMILES[Br-].c1ccc(C[n+]2ccc3ccccc3c2-c2nccc3ccccc23)cc1
InChIInChI=1S/C25H19N2.BrH/c1-2-8-19(9-3-1)18-27-17-15-21-11-5-7-13-23(21)25(27)24-22-12-6-4-10-20(22)14-16-26-24;/h1-17H,18H2;1H/q+1;/p-1
InChIKeyYKLOUXCBYUOHCX-UHFFFAOYSA-M
XLogP2.39
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 52.39
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

1-isoquinolin-1-yl-2-methylisoquinolin-2-ium
CID 102203995
2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium
CID 139739720
2-benzyl-1-tetracen-5-ylisoquinolin-2-ium
CID 139739589
carbanide;iridium;1-phenylisoquinoline
CID 166502152
2-(2-benzylisoquinolin-2-ium-1-yl)prop-2-enenitrile
CID 139739956
1-(4-ethylphenyl)isoquinoline
CID 58184660
2-benzyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740636
1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline
CID 140678792
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582323
2-benzyl-1-decylisoquinolin-2-ium
CID 139739865
2-benzyl-1-(2-fluorophenyl)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739719
1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline
CID 90401606

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide?
The IUPAC name of 2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide (CID 44888161) is 2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide.
What is the SMILES notation for 2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide?
The canonical SMILES for 2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide is [Br-].c1ccc(C[n+]2ccc3ccccc3c2-c2nccc3ccccc23)cc1.
What is the InChIKey of 2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide?
The InChIKey is YKLOUXCBYUOHCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H19N2.BrH/c1-2-8-19(9-3-1)18-27-17-15-21-11-5-7-13-23(21)25(27)24-22-12-6-4-10-20(22)14-16-26-24;/h1-17H,18H2;1H/q+1;/p-1.
What are the key properties of 2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide?
2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide has a molecular weight of 427.35 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-isoquinolin-1-ylisoquinolin-2-ium bromide is sourced from PubChem (CID 44888161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).