2-[[7-(isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide

C30H24Br2N2 — CID 51039365

IUPAC2-[[7-(isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide
SMILES[Br-].[Br-].c1ccc2c[n+](Cc3ccc4ccc(C[n+]5ccc6ccccc6c5)cc4c3)ccc2c1
InChIInChI=1S/C30H24N2.2BrH/c1-3-7-28-21-31(15-13-25(28)5-1)19-23-9-11-27-12-10-24(18-30(27)17-23)20-32-16-14-26-6-2-4-8-29(26)22-32;;/h1-18,21-22H,19-20H2;2*1H/q+2;;/p-2
InChIKeyZHFUMQHTNVXJLM-UHFFFAOYSA-L
MW572.34 g/mol
LogP-0.17
Rot. Bonds4

About 2-[[7-(isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide

2-[[7-(isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide (PubChem CID 51039365) has the molecular formula C30H24Br2N2 and a molecular weight of 572.34 g/mol. Its IUPAC name is 2-[[7-(isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide.

Molecular Properties

Compound Name2-[[7-(isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide
PubChem CID51039365
Molecular FormulaC30H24Br2N2
Molecular Weight572.34 g/mol
Exact Mass570.03
IUPAC Name2-[[7-(isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide
SMILES[Br-].[Br-].c1ccc2c[n+](Cc3ccc4ccc(C[n+]5ccc6ccccc6c5)cc4c3)ccc2c1
InChIInChI=1S/C30H24N2.2BrH/c1-3-7-28-21-31(15-13-25(28)5-1)19-23-9-11-27-12-10-24(18-30(27)17-23)20-32-16-14-26-6-2-4-8-29(26)22-32;;/h1-18,21-22H,19-20H2;2*1H/q+2;;/p-2
InChIKeyZHFUMQHTNVXJLM-UHFFFAOYSA-L
XLogP-0.17
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.34
LogP ≤ 5-0.17
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-[[7-(isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide?
The IUPAC name of 2-[[7-(isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide (CID 51039365) is 2-[[7-(isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide.
What is the SMILES notation for 2-[[7-(isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide?
The canonical SMILES for 2-[[7-(isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide is [Br-].[Br-].c1ccc2c[n+](Cc3ccc4ccc(C[n+]5ccc6ccccc6c5)cc4c3)ccc2c1.
What is the InChIKey of 2-[[7-(isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide?
The InChIKey is ZHFUMQHTNVXJLM-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H24N2.2BrH/c1-3-7-28-21-31(15-13-25(28)5-1)19-23-9-11-27-12-10-24(18-30(27)17-23)20-32-16-14-26-6-2-4-8-29(26)22-32;;/h1-18,21-22H,19-20H2;2*1H/q+2;;/p-2.
What are the key properties of 2-[[7-(isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide?
2-[[7-(isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide has a molecular weight of 572.34 g/mol, XLogP of -0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(isoquinolin-2-ium-2-ylmethyl)naphthalen-2-yl]methyl]isoquinolin-2-ium dibromide is sourced from PubChem (CID 51039365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).