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

C22H24ClNO5 — CID 6419900

IUPAC2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate
SMILESCOc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.O.[Cl-]
InChIInChI=1S/C22H22NO4.ClH.H2O/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;1H2/q+1;;/p-1
InChIKeyFJIKEFFDENQLIH-UHFFFAOYSA-M
MW417.89 g/mol
LogP0.25
Rot. Bonds4

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

2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate (PubChem CID 6419900) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate.

Molecular Properties

Compound Name2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate
PubChem CID6419900
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate
SMILESCOc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.O.[Cl-]
InChIInChI=1S/C22H22NO4.ClH.H2O/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;1H2/q+1;;/p-1
InChIKeyFJIKEFFDENQLIH-UHFFFAOYSA-M
XLogP0.25
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 50.25
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;hydrate?
The IUPAC name of 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate (CID 6419900) is 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate.
What is the SMILES notation for 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate?
The canonical SMILES for 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate is COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.O.[Cl-].
What is the InChIKey of 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate?
The InChIKey is FJIKEFFDENQLIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22NO4.ClH.H2O/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;1H2/q+1;;/p-1.
What are the key properties of 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate?
2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate has a molecular weight of 417.89 g/mol, XLogP of 0.25, 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;hydrate is sourced from PubChem (CID 6419900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).