1-[5-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)pentyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide

C29H36I2N2O4 — CID 23630591

IUPAC1-[5-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)pentyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
SMILESCOc1cc2cc[n+](C)c(CCCCCc3c4cc(OC)c(OC)cc4cc[n+]3C)c2cc1OC.[I-].[I-]
InChIInChI=1S/C29H36N2O4.2HI/c1-30-14-12-20-16-26(32-3)28(34-5)18-22(20)24(30)10-8-7-9-11-25-23-19-29(35-6)27(33-4)17-21(23)13-15-31(25)2;;/h12-19H,7-11H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyHFZQWOULMPETGJ-UHFFFAOYSA-L
MW730.43 g/mol
LogP-1.36
Rot. Bonds10

About 1-[5-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)pentyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide

1-[5-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)pentyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide (PubChem CID 23630591) has the molecular formula C29H36I2N2O4 and a molecular weight of 730.43 g/mol. Its IUPAC name is 1-[5-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)pentyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide.

Molecular Properties

Compound Name1-[5-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)pentyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
PubChem CID23630591
Molecular FormulaC29H36I2N2O4
Molecular Weight730.43 g/mol
Exact Mass730.08
IUPAC Name1-[5-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)pentyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
SMILESCOc1cc2cc[n+](C)c(CCCCCc3c4cc(OC)c(OC)cc4cc[n+]3C)c2cc1OC.[I-].[I-]
InChIInChI=1S/C29H36N2O4.2HI/c1-30-14-12-20-16-26(32-3)28(34-5)18-22(20)24(30)10-8-7-9-11-25-23-19-29(35-6)27(33-4)17-21(23)13-15-31(25)2;;/h12-19H,7-11H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyHFZQWOULMPETGJ-UHFFFAOYSA-L
XLogP-1.36
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.43
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[5-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)pentyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide?
The IUPAC name of 1-[5-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)pentyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide (CID 23630591) is 1-[5-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)pentyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide.
What is the SMILES notation for 1-[5-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)pentyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide?
The canonical SMILES for 1-[5-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)pentyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide is COc1cc2cc[n+](C)c(CCCCCc3c4cc(OC)c(OC)cc4cc[n+]3C)c2cc1OC.[I-].[I-].
What is the InChIKey of 1-[5-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)pentyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide?
The InChIKey is HFZQWOULMPETGJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H36N2O4.2HI/c1-30-14-12-20-16-26(32-3)28(34-5)18-22(20)24(30)10-8-7-9-11-25-23-19-29(35-6)27(33-4)17-21(23)13-15-31(25)2;;/h12-19H,7-11H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[5-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)pentyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide?
1-[5-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)pentyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide has a molecular weight of 730.43 g/mol, XLogP of -1.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)pentyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide is sourced from PubChem (CID 23630591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).