2-[1-[[3-[[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 52951803

About 2-[1-[[3-[[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-[[3-[[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 52951803) has the molecular formula C36H36Br2N4 and a molecular weight of 684.52 g/mol. Its IUPAC name is 2-[1-[[3-[[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-[[3-[[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: 52951803
• Molecular Formula: C36H36Br2N4
• Molecular Weight: 684.52 g/mol
• Exact Mass: 682.13
• IUPAC Name: 2-[1-[[3-[[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-].c1cc(C[n+]2ccc(N3CCc4ccccc4C3)cc2)cc(C[n+]2ccc(N3CCc4ccccc4C3)cc2)c1
• InChI: InChI=1S/C36H36N4.2BrH/c1-3-10-33-27-39(22-12-31(33)8-1)35-14-18-37(19-15-35)25-29-6-5-7-30(24-29)26-38-20-16-36(17-21-38)40-23-13-32-9-2-4-11-34(32)28-40;;/h1-11,14-21,24H,12-13,22-23,25-28H2;2*1H/q+2;;/p-2
• InChIKey: SCGPHYAAZDZFFO-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-[[3-[[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-[[3-[[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 52951803) is 2-[1-[[3-[[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-[[3-[[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-[[3-[[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-].c1cc(C[n+]2ccc(N3CCc4ccccc4C3)cc2)cc(C[n+]2ccc(N3CCc4ccccc4C3)cc2)c1.

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

What are the key properties of 2-[1-[[3-[[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-[[3-[[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-[[3-[[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 52951803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).