6,7,8-trimethoxy-2-methyl-1-[3-(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide

C29H36I2N2O6 — CID 23630593

IUPAC6,7,8-trimethoxy-2-methyl-1-[3-(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide
SMILESCOc1cc2cc[n+](C)c(CCCc3c4c(OC)c(OC)c(OC)cc4cc[n+]3C)c2c(OC)c1OC.[I-].[I-]
InChIInChI=1S/C29H36N2O6.2HI/c1-30-14-12-18-16-22(32-3)26(34-5)28(36-7)24(18)20(30)10-9-11-21-25-19(13-15-31(21)2)17-23(33-4)27(35-6)29(25)37-8;;/h12-17H,9-11H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyQPUUOOIBIAQQTK-UHFFFAOYSA-L
MW762.42 g/mol
LogP-2.12
Rot. Bonds10

About 6,7,8-trimethoxy-2-methyl-1-[3-(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide

6,7,8-trimethoxy-2-methyl-1-[3-(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide (PubChem CID 23630593) has the molecular formula C29H36I2N2O6 and a molecular weight of 762.42 g/mol. Its IUPAC name is 6,7,8-trimethoxy-2-methyl-1-[3-(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide.

Molecular Properties

Compound Name6,7,8-trimethoxy-2-methyl-1-[3-(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide
PubChem CID23630593
Molecular FormulaC29H36I2N2O6
Molecular Weight762.42 g/mol
Exact Mass762.07
IUPAC Name6,7,8-trimethoxy-2-methyl-1-[3-(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide
SMILESCOc1cc2cc[n+](C)c(CCCc3c4c(OC)c(OC)c(OC)cc4cc[n+]3C)c2c(OC)c1OC.[I-].[I-]
InChIInChI=1S/C29H36N2O6.2HI/c1-30-14-12-18-16-22(32-3)26(34-5)28(36-7)24(18)20(30)10-9-11-21-25-19(13-15-31(21)2)17-23(33-4)27(35-6)29(25)37-8;;/h12-17H,9-11H2,1-8H3;2*1H/q+2;;/p-2
InChIKeyQPUUOOIBIAQQTK-UHFFFAOYSA-L
XLogP-2.12
TPSA63.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.42
LogP ≤ 5-2.12
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'}

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Frequently Asked Questions

What is the IUPAC name of 6,7,8-trimethoxy-2-methyl-1-[3-(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide?
The IUPAC name of 6,7,8-trimethoxy-2-methyl-1-[3-(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide (CID 23630593) is 6,7,8-trimethoxy-2-methyl-1-[3-(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide.
What is the SMILES notation for 6,7,8-trimethoxy-2-methyl-1-[3-(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide?
The canonical SMILES for 6,7,8-trimethoxy-2-methyl-1-[3-(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide is COc1cc2cc[n+](C)c(CCCc3c4c(OC)c(OC)c(OC)cc4cc[n+]3C)c2c(OC)c1OC.[I-].[I-].
What is the InChIKey of 6,7,8-trimethoxy-2-methyl-1-[3-(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide?
The InChIKey is QPUUOOIBIAQQTK-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H36N2O6.2HI/c1-30-14-12-18-16-22(32-3)26(34-5)28(36-7)24(18)20(30)10-9-11-21-25-19(13-15-31(21)2)17-23(33-4)27(35-6)29(25)37-8;;/h12-17H,9-11H2,1-8H3;2*1H/q+2;;/p-2.
What are the key properties of 6,7,8-trimethoxy-2-methyl-1-[3-(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide?
6,7,8-trimethoxy-2-methyl-1-[3-(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide has a molecular weight of 762.42 g/mol, XLogP of -2.12, 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-[3-(6,7,8-trimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]isoquinolin-2-ium diiodide is sourced from PubChem (CID 23630593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).