2-[[2-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide

C26H22Br2N2 — CID 51039361

IUPAC2-[[2-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide
SMILES[Br-].[Br-].c1ccc(C[n+]2ccc3ccccc3c2)c(C[n+]2ccc3ccccc3c2)c1
InChIInChI=1S/C26H22N2.2BrH/c1-3-9-23-17-27(15-13-21(23)7-1)19-25-11-5-6-12-26(25)20-28-16-14-22-8-2-4-10-24(22)18-28;;/h1-18H,19-20H2;2*1H/q+2;;/p-2
InChIKeyODIADTOOPVPPNC-UHFFFAOYSA-L
MW522.28 g/mol
LogP-1.33
Rot. Bonds4

About 2-[[2-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide

2-[[2-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide (PubChem CID 51039361) has the molecular formula C26H22Br2N2 and a molecular weight of 522.28 g/mol. Its IUPAC name is 2-[[2-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide.

Molecular Properties

Compound Name2-[[2-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide
PubChem CID51039361
Molecular FormulaC26H22Br2N2
Molecular Weight522.28 g/mol
Exact Mass520.01
IUPAC Name2-[[2-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide
SMILES[Br-].[Br-].c1ccc(C[n+]2ccc3ccccc3c2)c(C[n+]2ccc3ccccc3c2)c1
InChIInChI=1S/C26H22N2.2BrH/c1-3-9-23-17-27(15-13-21(23)7-1)19-25-11-5-6-12-26(25)20-28-16-14-22-8-2-4-10-24(22)18-28;;/h1-18H,19-20H2;2*1H/q+2;;/p-2
InChIKeyODIADTOOPVPPNC-UHFFFAOYSA-L
XLogP-1.33
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.28
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[[2-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide?
The IUPAC name of 2-[[2-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide (CID 51039361) is 2-[[2-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide.
What is the SMILES notation for 2-[[2-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide?
The canonical SMILES for 2-[[2-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide is [Br-].[Br-].c1ccc(C[n+]2ccc3ccccc3c2)c(C[n+]2ccc3ccccc3c2)c1.
What is the InChIKey of 2-[[2-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide?
The InChIKey is ODIADTOOPVPPNC-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H22N2.2BrH/c1-3-9-23-17-27(15-13-21(23)7-1)19-25-11-5-6-12-26(25)20-28-16-14-22-8-2-4-10-24(22)18-28;;/h1-18H,19-20H2;2*1H/q+2;;/p-2.
What are the key properties of 2-[[2-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide?
2-[[2-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide has a molecular weight of 522.28 g/mol, XLogP of -1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(isoquinolin-2-ium-2-ylmethyl)phenyl]methyl]isoquinolin-2-ium dibromide is sourced from PubChem (CID 51039361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).