2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol

C21H20NO3+ — CID 70267784

IUPAC2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
SMILESCOc1cc2cc3c4cc(OC)c(O)cc4cc[n+]3c(C)c2cc1C
InChIInChI=1S/C21H19NO3/c1-12-7-16-13(2)22-6-5-14-9-19(23)21(25-4)11-17(14)18(22)8-15(16)10-20(12)24-3/h5-11H,1-4H3/p+1
InChIKeyDDXFMADJPCGISE-UHFFFAOYSA-O
MW334.40 g/mol
LogP4.07
Rot. Bonds2

About 2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol

2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol (PubChem CID 70267784) has the molecular formula C21H20NO3+ and a molecular weight of 334.40 g/mol. Its IUPAC name is 2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol.

Molecular Properties

Compound Name2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
PubChem CID70267784
Molecular FormulaC21H20NO3+
Molecular Weight334.40 g/mol
Exact Mass334.14
IUPAC Name2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol
SMILESCOc1cc2cc3c4cc(OC)c(O)cc4cc[n+]3c(C)c2cc1C
InChIInChI=1S/C21H19NO3/c1-12-7-16-13(2)22-6-5-14-9-19(23)21(25-4)11-17(14)18(22)8-15(16)10-20(12)24-3/h5-11H,1-4H3/p+1
InChIKeyDDXFMADJPCGISE-UHFFFAOYSA-O
XLogP4.07
TPSA42.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol?
The IUPAC name of 2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol (CID 70267784) is 2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol.
What is the SMILES notation for 2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol?
The canonical SMILES for 2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol is COc1cc2cc3c4cc(OC)c(O)cc4cc[n+]3c(C)c2cc1C.
What is the InChIKey of 2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol?
The InChIKey is DDXFMADJPCGISE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19NO3/c1-12-7-16-13(2)22-6-5-14-9-19(23)21(25-4)11-17(14)18(22)8-15(16)10-20(12)24-3/h5-11H,1-4H3/p+1.
What are the key properties of 2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol?
2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol has a molecular weight of 334.40 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-dimethoxy-8,10-dimethylisoquinolino[2,1-b]isoquinolin-7-ium-3-ol is sourced from PubChem (CID 70267784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).