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

C36H36Br2N4 — CID 52951929

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

2-[1-[[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide (PubChem CID 52951929) has the molecular formula C36H36Br2N4 and a molecular weight of 684.52 g/mol. Its IUPAC name is 2-[1-[[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide.

Molecular Properties

• Compound Name: 2-[1-[[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide
• PubChem CID: 52951929
• Molecular Formula: C36H36Br2N4
• Molecular Weight: 684.52 g/mol
• Exact Mass: 682.13
• IUPAC Name: 2-[1-[[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide
• SMILES: [Br-].[Br-].c1ccc2c(c1)CCN(c1cc[n+](Cc3ccc(C[n+]4ccc(N5CCc6ccccc6C5)cc4)cc3)cc1)C2
• InChI: InChI=1S/C36H36N4.2BrH/c1-3-7-33-27-39(23-13-31(33)5-1)35-15-19-37(20-16-35)25-29-9-11-30(12-10-29)26-38-21-17-36(18-22-38)40-24-14-32-6-2-4-8-34(32)28-40;;/h1-12,15-22H,13-14,23-28H2;2*1H/q+2;;/p-2
• InChIKey: PWYKODUQZFCOHP-UHFFFAOYSA-L
• XLogP: -0.51
• TPSA: 14.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.52
LogP ≤ 5	-0.51
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-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide?

The IUPAC name of 2-[1-[[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide (CID 52951929) is 2-[1-[[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide.

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

The canonical SMILES for 2-[1-[[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide is [Br-].[Br-].c1ccc2c(c1)CCN(c1cc[n+](Cc3ccc(C[n+]4ccc(N5CCc6ccccc6C5)cc4)cc3)cc1)C2.

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

The InChIKey is PWYKODUQZFCOHP-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H36N4.2BrH/c1-3-7-33-27-39(23-13-31(33)5-1)35-15-19-37(20-16-35)25-29-9-11-30(12-10-29)26-38-21-17-36(18-22-38)40-24-14-32-6-2-4-8-34(32)28-40;;/h1-12,15-22H,13-14,23-28H2;2*1H/q+2;;/p-2.

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

2-[1-[[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide has a molecular weight of 684.52 g/mol, XLogP of -0.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide is sourced from PubChem (CID 52951929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).