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

C22H22NO4+ — CID 23307

IUPAC2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC
InChIInChI=1S/C22H22NO4/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/q+1
InChIKeyGOEJQGGEIVSVOK-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.07
Rot. Bonds4

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

2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 23307) has the molecular formula C22H22NO4+ and a molecular weight of 364.42 g/mol. Its IUPAC name is 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID23307
Molecular FormulaC22H22NO4+
Molecular Weight364.42 g/mol
Exact Mass364.15
IUPAC Name2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC
InChIInChI=1S/C22H22NO4/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/q+1
InChIKeyGOEJQGGEIVSVOK-UHFFFAOYSA-N
XLogP4.07
TPSA41.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.07
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?
The IUPAC name of 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium (CID 23307) is 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium is COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.
What is the InChIKey of 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is GOEJQGGEIVSVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO4/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/q+1.
What are the key properties of 2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium?
2,3,10,11-tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 364.42 g/mol, XLogP of 4.07, 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 is sourced from PubChem (CID 23307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).