6,7,8-trimethoxy-2-methyl-1-[[4-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide

C34H38I2N2O6 — CID 23630794

IUPAC6,7,8-trimethoxy-2-methyl-1-[[4-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
SMILESCOc1cc2cc[n+](C)c(Cc3ccc(Cc4c5c(OC)c(OC)c(OC)cc5cc[n+]4C)cc3)c2c(OC)c1OC.[I-].[I-]
InChIInChI=1S/C34H38N2O6.2HI/c1-35-15-13-23-19-27(37-3)31(39-5)33(41-7)29(23)25(35)17-21-9-11-22(12-10-21)18-26-30-24(14-16-36(26)2)20-28(38-4)32(40-6)34(30)42-8;;/h9-16,19-20H,17-18H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyJBMDQWPWTLSICG-UHFFFAOYSA-L
MW824.49 g/mol
LogP-1.12
Rot. Bonds10

About 6,7,8-trimethoxy-2-methyl-1-[[4-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide

6,7,8-trimethoxy-2-methyl-1-[[4-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide (PubChem CID 23630794) has the molecular formula C34H38I2N2O6 and a molecular weight of 824.49 g/mol. Its IUPAC name is 6,7,8-trimethoxy-2-methyl-1-[[4-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide.

Molecular Properties

Compound Name6,7,8-trimethoxy-2-methyl-1-[[4-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
PubChem CID23630794
Molecular FormulaC34H38I2N2O6
Molecular Weight824.49 g/mol
Exact Mass824.08
IUPAC Name6,7,8-trimethoxy-2-methyl-1-[[4-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
SMILESCOc1cc2cc[n+](C)c(Cc3ccc(Cc4c5c(OC)c(OC)c(OC)cc5cc[n+]4C)cc3)c2c(OC)c1OC.[I-].[I-]
InChIInChI=1S/C34H38N2O6.2HI/c1-35-15-13-23-19-27(37-3)31(39-5)33(41-7)29(23)25(35)17-21-9-11-22(12-10-21)18-26-30-24(14-16-36(26)2)20-28(38-4)32(40-6)34(30)42-8;;/h9-16,19-20H,17-18H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyJBMDQWPWTLSICG-UHFFFAOYSA-L
XLogP-1.12
TPSA63.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500824.49
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,7,8-trimethoxy-2-methyl-1-[[4-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7,8-trimethoxy-2-methyl-1-[[4-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide?
The IUPAC name of 6,7,8-trimethoxy-2-methyl-1-[[4-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide (CID 23630794) is 6,7,8-trimethoxy-2-methyl-1-[[4-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide.
What is the SMILES notation for 6,7,8-trimethoxy-2-methyl-1-[[4-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide?
The canonical SMILES for 6,7,8-trimethoxy-2-methyl-1-[[4-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide is COc1cc2cc[n+](C)c(Cc3ccc(Cc4c5c(OC)c(OC)c(OC)cc5cc[n+]4C)cc3)c2c(OC)c1OC.[I-].[I-].
What is the InChIKey of 6,7,8-trimethoxy-2-methyl-1-[[4-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide?
The InChIKey is JBMDQWPWTLSICG-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H38N2O6.2HI/c1-35-15-13-23-19-27(37-3)31(39-5)33(41-7)29(23)25(35)17-21-9-11-22(12-10-21)18-26-30-24(14-16-36(26)2)20-28(38-4)32(40-6)34(30)42-8;;/h9-16,19-20H,17-18H2,1-8H3;2*1H/q+2;;/p-2.
What are the key properties of 6,7,8-trimethoxy-2-methyl-1-[[4-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide?
6,7,8-trimethoxy-2-methyl-1-[[4-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide has a molecular weight of 824.49 g/mol, XLogP of -1.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trimethoxy-2-methyl-1-[[4-[(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide is sourced from PubChem (CID 23630794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).