2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium chloride

C22H22ClNO4 — CID 23306

IUPAC2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCOc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.[Cl-]
InChIInChI=1S/C22H22NO4.ClH/c1-13-16-11-21(26-4)20(25-3)10-15(16)8-18-17-12-22(27-5)19(24-2)9-14(17)6-7-23(13)18;/h6-12H,1-5H3;1H/q+1;/p-1
InChIKeyPDYBUYVOPAJLKP-UHFFFAOYSA-M
MW399.87 g/mol
LogP1.08
Rot. Bonds4

About 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium chloride

2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium chloride (PubChem CID 23306) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium chloride.

Molecular Properties

Compound Name2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium chloride
PubChem CID23306
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCOc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.[Cl-]
InChIInChI=1S/C22H22NO4.ClH/c1-13-16-11-21(26-4)20(25-3)10-15(16)8-18-17-12-22(27-5)19(24-2)9-14(17)6-7-23(13)18;/h6-12H,1-5H3;1H/q+1;/p-1
InChIKeyPDYBUYVOPAJLKP-UHFFFAOYSA-M
XLogP1.08
TPSA41.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The IUPAC name of 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium chloride (CID 23306) is 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium chloride.
What is the SMILES notation for 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The canonical SMILES for 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium chloride is COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.[Cl-].
What is the InChIKey of 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The InChIKey is PDYBUYVOPAJLKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22NO4.ClH/c1-13-16-11-21(26-4)20(25-3)10-15(16)8-18-17-12-22(27-5)19(24-2)9-14(17)6-7-23(13)18;/h6-12H,1-5H3;1H/q+1;/p-1.
What are the key properties of 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium chloride?
2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium chloride has a molecular weight of 399.87 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium chloride is sourced from PubChem (CID 23306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).