6,7-dimethoxy-2-[1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide

C34H40Br2N4O2 — CID 52952244

About 6,7-dimethoxy-2-[1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide

6,7-dimethoxy-2-[1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide (PubChem CID 52952244) has the molecular formula C34H40Br2N4O2 and a molecular weight of 696.53 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide.

Molecular Properties

• Compound Name: 6,7-dimethoxy-2-[1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide
• PubChem CID: 52952244
• Molecular Formula: C34H40Br2N4O2
• Molecular Weight: 696.53 g/mol
• Exact Mass: 694.15
• IUPAC Name: 6,7-dimethoxy-2-[1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide
• SMILES: COc1cc2c(cc1OC)CN(c1cc[n+](Cc3ccc(C[n+]4ccc(N5CCCCC5)cc4)cc3)cc1)CC2.[Br-].[Br-]
• InChI: InChI=1S/C34H40N4O2.2BrH/c1-39-33-22-29-10-21-38(26-30(29)23-34(33)40-2)32-13-19-36(20-14-32)25-28-8-6-27(7-9-28)24-35-17-11-31(12-18-35)37-15-4-3-5-16-37;;/h6-9,11-14,17-20,22-23H,3-5,10,15-16,21,24-26H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: XOUCLAXJXODANB-UHFFFAOYSA-L
• XLogP: -1.06
• TPSA: 32.70 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.53
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide?

The IUPAC name of 6,7-dimethoxy-2-[1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide (CID 52952244) is 6,7-dimethoxy-2-[1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide.

What is the SMILES notation for 6,7-dimethoxy-2-[1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide?

The canonical SMILES for 6,7-dimethoxy-2-[1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide is COc1cc2c(cc1OC)CN(c1cc[n+](Cc3ccc(C[n+]4ccc(N5CCCCC5)cc4)cc3)cc1)CC2.[Br-].[Br-].

What is the InChIKey of 6,7-dimethoxy-2-[1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide?

The InChIKey is XOUCLAXJXODANB-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H40N4O2.2BrH/c1-39-33-22-29-10-21-38(26-30(29)23-34(33)40-2)32-13-19-36(20-14-32)25-28-8-6-27(7-9-28)24-35-17-11-31(12-18-35)37-15-4-3-5-16-37;;/h6-9,11-14,17-20,22-23H,3-5,10,15-16,21,24-26H2,1-2H3;2*1H/q+2;;/p-2.

What are the key properties of 6,7-dimethoxy-2-[1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide?

6,7-dimethoxy-2-[1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide has a molecular weight of 696.53 g/mol, XLogP of -1.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-2-[1-[[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline dibromide is sourced from PubChem (CID 52952244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).