3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride

C19H18ClNO2 — CID 146673080

IUPAC3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCOc1ccc2c(c1)CC[n+]1cc3c(OC)cccc3cc1-2.[Cl-]
InChIInChI=1S/C19H18NO2.ClH/c1-21-15-6-7-16-14(10-15)8-9-20-12-17-13(11-18(16)20)4-3-5-19(17)22-2;/h3-7,10-12H,8-9H2,1-2H3;1H/q+1;/p-1
InChIKeyOZPDXBXSBWNOGC-UHFFFAOYSA-M
MW327.81 g/mol
LogP0.37
Rot. Bonds2

About 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride

3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride (PubChem CID 146673080) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride.

Molecular Properties

Compound Name3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
PubChem CID146673080
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Name3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCOc1ccc2c(c1)CC[n+]1cc3c(OC)cccc3cc1-2.[Cl-]
InChIInChI=1S/C19H18NO2.ClH/c1-21-15-6-7-16-14(10-15)8-9-20-12-17-13(11-18(16)20)4-3-5-19(17)22-2;/h3-7,10-12H,8-9H2,1-2H3;1H/q+1;/p-1
InChIKeyOZPDXBXSBWNOGC-UHFFFAOYSA-M
XLogP0.37
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The IUPAC name of 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride (CID 146673080) is 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride.
What is the SMILES notation for 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The canonical SMILES for 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride is COc1ccc2c(c1)CC[n+]1cc3c(OC)cccc3cc1-2.[Cl-].
What is the InChIKey of 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The InChIKey is OZPDXBXSBWNOGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18NO2.ClH/c1-21-15-6-7-16-14(10-15)8-9-20-12-17-13(11-18(16)20)4-3-5-19(17)22-2;/h3-7,10-12H,8-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride has a molecular weight of 327.81 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride is sourced from PubChem (CID 146673080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).