1,11-dimethoxy-2,3,10-trimethyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium

C22H24NO2+ — CID 170191786

IUPAC1,11-dimethoxy-2,3,10-trimethyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc3[n+](cc2cc1C)CCc1cc(C)c(C)c(OC)c1-3
InChIInChI=1S/C22H24NO2/c1-13-8-16-6-7-23-12-18-9-14(2)20(24-4)11-17(18)10-19(23)21(16)22(25-5)15(13)3/h8-12H,6-7H2,1-5H3/q+1
InChIKeyAQRRWXOCLBBUJB-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.29
Rot. Bonds2

About 1,11-dimethoxy-2,3,10-trimethyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium

1,11-dimethoxy-2,3,10-trimethyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 170191786) has the molecular formula C22H24NO2+ and a molecular weight of 334.44 g/mol. Its IUPAC name is 1,11-dimethoxy-2,3,10-trimethyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name1,11-dimethoxy-2,3,10-trimethyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID170191786
Molecular FormulaC22H24NO2+
Molecular Weight334.44 g/mol
Exact Mass334.18
IUPAC Name1,11-dimethoxy-2,3,10-trimethyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc3[n+](cc2cc1C)CCc1cc(C)c(C)c(OC)c1-3
InChIInChI=1S/C22H24NO2/c1-13-8-16-6-7-23-12-18-9-14(2)20(24-4)11-17(18)10-19(23)21(16)22(25-5)15(13)3/h8-12H,6-7H2,1-5H3/q+1
InChIKeyAQRRWXOCLBBUJB-UHFFFAOYSA-N
XLogP4.29
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.29
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 1,11-dimethoxy-2,3,10-trimethyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 1,11-dimethoxy-2,3,10-trimethyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (CID 170191786) is 1,11-dimethoxy-2,3,10-trimethyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 1,11-dimethoxy-2,3,10-trimethyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 1,11-dimethoxy-2,3,10-trimethyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is COc1cc2cc3[n+](cc2cc1C)CCc1cc(C)c(C)c(OC)c1-3.
What is the InChIKey of 1,11-dimethoxy-2,3,10-trimethyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is AQRRWXOCLBBUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24NO2/c1-13-8-16-6-7-23-12-18-9-14(2)20(24-4)11-17(18)10-19(23)21(16)22(25-5)15(13)3/h8-12H,6-7H2,1-5H3/q+1.
What are the key properties of 1,11-dimethoxy-2,3,10-trimethyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
1,11-dimethoxy-2,3,10-trimethyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 334.44 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dimethoxy-2,3,10-trimethyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 170191786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).