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

C46H48Br2N4O4 — CID 52952037

IUPAC2-[1-[[3-[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide
SMILESCOc1cc2c(cc1OC)CN(c1cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(N6CCc7cc(OC)c(OC)cc7C6)cc5)c4)c3)cc1)CC2.[Br-].[Br-]
InChIInChI=1S/C46H48N4O4.2BrH/c1-51-43-25-37-11-21-49(31-39(37)27-45(43)53-3)41-13-17-47(18-14-41)29-33-7-5-9-35(23-33)36-10-6-8-34(24-36)30-48-19-15-42(16-20-48)50-22-12-38-26-44(52-2)46(54-4)28-40(38)32-50;;/h5-10,13-20,23-28H,11-12,21-22,29-32H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyNJSIHEGFDNQBJN-UHFFFAOYSA-L
MW880.72 g/mol
LogP1.19
Rot. Bonds11

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

2-[1-[[3-[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide (PubChem CID 52952037) has the molecular formula C46H48Br2N4O4 and a molecular weight of 880.72 g/mol. Its IUPAC name is 2-[1-[[3-[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide.

Molecular Properties

Compound Name2-[1-[[3-[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide
PubChem CID52952037
Molecular FormulaC46H48Br2N4O4
Molecular Weight880.72 g/mol
Exact Mass878.20
IUPAC Name2-[1-[[3-[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide
SMILESCOc1cc2c(cc1OC)CN(c1cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(N6CCc7cc(OC)c(OC)cc7C6)cc5)c4)c3)cc1)CC2.[Br-].[Br-]
InChIInChI=1S/C46H48N4O4.2BrH/c1-51-43-25-37-11-21-49(31-39(37)27-45(43)53-3)41-13-17-47(18-14-41)29-33-7-5-9-35(23-33)36-10-6-8-34(24-36)30-48-19-15-42(16-20-48)50-22-12-38-26-44(52-2)46(54-4)28-40(38)32-50;;/h5-10,13-20,23-28H,11-12,21-22,29-32H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyNJSIHEGFDNQBJN-UHFFFAOYSA-L
XLogP1.19
TPSA51.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500880.72
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-[[3-[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide?
The IUPAC name of 2-[1-[[3-[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide (CID 52952037) is 2-[1-[[3-[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide.
What is the SMILES notation for 2-[1-[[3-[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide?
The canonical SMILES for 2-[1-[[3-[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide is COc1cc2c(cc1OC)CN(c1cc[n+](Cc3cccc(-c4cccc(C[n+]5ccc(N6CCc7cc(OC)c(OC)cc7C6)cc5)c4)c3)cc1)CC2.[Br-].[Br-].
What is the InChIKey of 2-[1-[[3-[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide?
The InChIKey is NJSIHEGFDNQBJN-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H48N4O4.2BrH/c1-51-43-25-37-11-21-49(31-39(37)27-45(43)53-3)41-13-17-47(18-14-41)29-33-7-5-9-35(23-33)36-10-6-8-34(24-36)30-48-19-15-42(16-20-48)50-22-12-38-26-44(52-2)46(54-4)28-40(38)32-50;;/h5-10,13-20,23-28H,11-12,21-22,29-32H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[1-[[3-[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide?
2-[1-[[3-[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide has a molecular weight of 880.72 g/mol, XLogP of 1.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide is sourced from PubChem (CID 52952037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).