2-[1-[[4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide

C42H40Br2N4 — CID 52952039

About 2-[1-[[4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide

2-[1-[[4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide (PubChem CID 52952039) has the molecular formula C42H40Br2N4 and a molecular weight of 760.62 g/mol. Its IUPAC name is 2-[1-[[4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide.

Molecular Properties

• Compound Name: 2-[1-[[4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide
• PubChem CID: 52952039
• Molecular Formula: C42H40Br2N4
• Molecular Weight: 760.62 g/mol
• Exact Mass: 758.16
• IUPAC Name: 2-[1-[[4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide
• SMILES: [Br-].[Br-].c1ccc2c(c1)CCN(c1cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(N6CCc7ccccc7C6)cc5)cc4)cc3)cc1)C2
• InChI: InChI=1S/C42H40N4.2BrH/c1-3-7-39-31-45(27-17-35(39)5-1)41-19-23-43(24-20-41)29-33-9-13-37(14-10-33)38-15-11-34(12-16-38)30-44-25-21-42(22-26-44)46-28-18-36-6-2-4-8-40(36)32-46;;/h1-16,19-26H,17-18,27-32H2;2*1H/q+2;;/p-2
• InChIKey: KZEQNMHTQHCQSR-UHFFFAOYSA-L
• XLogP: 1.16
• TPSA: 14.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.62
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide?

The IUPAC name of 2-[1-[[4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide (CID 52952039) is 2-[1-[[4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide.

What is the SMILES notation for 2-[1-[[4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide?

The canonical SMILES for 2-[1-[[4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide is [Br-].[Br-].c1ccc2c(c1)CCN(c1cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(N6CCc7ccccc7C6)cc5)cc4)cc3)cc1)C2.

What is the InChIKey of 2-[1-[[4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide?

The InChIKey is KZEQNMHTQHCQSR-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H40N4.2BrH/c1-3-7-39-31-45(27-17-35(39)5-1)41-19-23-43(24-20-41)29-33-9-13-37(14-10-33)38-15-11-34(12-16-38)30-44-25-21-42(22-26-44)46-28-18-36-6-2-4-8-40(36)32-46;;/h1-16,19-26H,17-18,27-32H2;2*1H/q+2;;/p-2.

What are the key properties of 2-[1-[[4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide?

2-[1-[[4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide has a molecular weight of 760.62 g/mol, XLogP of 1.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide is sourced from PubChem (CID 52952039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).