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

C40H44Br2N4O4 — CID 52951805

IUPAC2-[1-[[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide
SMILESCOc1cc2c(cc1OC)CN(c1cc[n+](Cc3cccc(C[n+]4ccc(N5CCc6cc(OC)c(OC)cc6C5)cc4)c3)cc1)CC2.[Br-].[Br-]
InChIInChI=1S/C40H44N4O4.2BrH/c1-45-37-21-31-8-18-43(27-33(31)23-39(37)47-3)35-10-14-41(15-11-35)25-29-6-5-7-30(20-29)26-42-16-12-36(13-17-42)44-19-9-32-22-38(46-2)40(48-4)24-34(32)28-44;;/h5-7,10-17,20-24H,8-9,18-19,25-28H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyKQHQDMFPRSEQEI-UHFFFAOYSA-L
MW804.62 g/mol
LogP-0.47
Rot. Bonds10

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

2-[1-[[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide (PubChem CID 52951805) has the molecular formula C40H44Br2N4O4 and a molecular weight of 804.62 g/mol. Its IUPAC name is 2-[1-[[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide.

Molecular Properties

Compound Name2-[1-[[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide
PubChem CID52951805
Molecular FormulaC40H44Br2N4O4
Molecular Weight804.62 g/mol
Exact Mass802.17
IUPAC Name2-[1-[[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide
SMILESCOc1cc2c(cc1OC)CN(c1cc[n+](Cc3cccc(C[n+]4ccc(N5CCc6cc(OC)c(OC)cc6C5)cc4)c3)cc1)CC2.[Br-].[Br-]
InChIInChI=1S/C40H44N4O4.2BrH/c1-45-37-21-31-8-18-43(27-33(31)23-39(37)47-3)35-10-14-41(15-11-35)25-29-6-5-7-30(20-29)26-42-16-12-36(13-17-42)44-19-9-32-22-38(46-2)40(48-4)24-34(32)28-44;;/h5-7,10-17,20-24H,8-9,18-19,25-28H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyKQHQDMFPRSEQEI-UHFFFAOYSA-L
XLogP-0.47
TPSA51.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.62
LogP ≤ 5-0.47
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-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]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-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide?
The IUPAC name of 2-[1-[[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide (CID 52951805) is 2-[1-[[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]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-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide?
The canonical SMILES for 2-[1-[[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide is COc1cc2c(cc1OC)CN(c1cc[n+](Cc3cccc(C[n+]4ccc(N5CCc6cc(OC)c(OC)cc6C5)cc4)c3)cc1)CC2.[Br-].[Br-].
What is the InChIKey of 2-[1-[[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide?
The InChIKey is KQHQDMFPRSEQEI-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H44N4O4.2BrH/c1-45-37-21-31-8-18-43(27-33(31)23-39(37)47-3)35-10-14-41(15-11-35)25-29-6-5-7-30(20-29)26-42-16-12-36(13-17-42)44-19-9-32-22-38(46-2)40(48-4)24-34(32)28-44;;/h5-7,10-17,20-24H,8-9,18-19,25-28H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[1-[[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide?
2-[1-[[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide has a molecular weight of 804.62 g/mol, XLogP of -0.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline dibromide is sourced from PubChem (CID 52951805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).