1-[3-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide

C27H32I2N2O4 — CID 23630492

IUPAC1-[3-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
SMILESCOc1cc2cc[n+](C)c(CCCc3c4cc(OC)c(OC)cc4cc[n+]3C)c2cc1OC.[I-].[I-]
InChIInChI=1S/C27H32N2O4.2HI/c1-28-12-10-18-14-24(30-3)26(32-5)16-20(18)22(28)8-7-9-23-21-17-27(33-6)25(31-4)15-19(21)11-13-29(23)2;;/h10-17H,7-9H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyRZPDEBIVFPLSJM-UHFFFAOYSA-L
MW702.37 g/mol
LogP-2.14
Rot. Bonds8

About 1-[3-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide

1-[3-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide (PubChem CID 23630492) has the molecular formula C27H32I2N2O4 and a molecular weight of 702.37 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide.

Molecular Properties

Compound Name1-[3-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
PubChem CID23630492
Molecular FormulaC27H32I2N2O4
Molecular Weight702.37 g/mol
Exact Mass702.05
IUPAC Name1-[3-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
SMILESCOc1cc2cc[n+](C)c(CCCc3c4cc(OC)c(OC)cc4cc[n+]3C)c2cc1OC.[I-].[I-]
InChIInChI=1S/C27H32N2O4.2HI/c1-28-12-10-18-14-24(30-3)26(32-5)16-20(18)22(28)8-7-9-23-21-17-27(33-6)25(31-4)15-19(21)11-13-29(23)2;;/h10-17H,7-9H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyRZPDEBIVFPLSJM-UHFFFAOYSA-L
XLogP-2.14
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.37
LogP ≤ 5-2.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[3-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide?
The IUPAC name of 1-[3-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide (CID 23630492) is 1-[3-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide.
What is the SMILES notation for 1-[3-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide?
The canonical SMILES for 1-[3-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide is COc1cc2cc[n+](C)c(CCCc3c4cc(OC)c(OC)cc4cc[n+]3C)c2cc1OC.[I-].[I-].
What is the InChIKey of 1-[3-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide?
The InChIKey is RZPDEBIVFPLSJM-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H32N2O4.2HI/c1-28-12-10-18-14-24(30-3)26(32-5)16-20(18)22(28)8-7-9-23-21-17-27(33-6)25(31-4)15-19(21)11-13-29(23)2;;/h10-17H,7-9H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 1-[3-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide?
1-[3-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide has a molecular weight of 702.37 g/mol, XLogP of -2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-dimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide is sourced from PubChem (CID 23630492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).