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

C21H22NO4+ — CID 644002

IUPAC2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2c(cc1OC)-c1cc3cc(OC)c(OC)cc3c[n+]1CC2
InChIInChI=1S/C21H22NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h7-12H,5-6H2,1-4H3/q+1
InChIKeyCLFBXKHKECKSQM-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.38
Rot. Bonds4

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

2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 644002) has the molecular formula C21H22NO4+ and a molecular weight of 352.41 g/mol. Its IUPAC name is 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID644002
Molecular FormulaC21H22NO4+
Molecular Weight352.41 g/mol
Exact Mass352.15
IUPAC Name2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2c(cc1OC)-c1cc3cc(OC)c(OC)cc3c[n+]1CC2
InChIInChI=1S/C21H22NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h7-12H,5-6H2,1-4H3/q+1
InChIKeyCLFBXKHKECKSQM-UHFFFAOYSA-N
XLogP3.38
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (CID 644002) is 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is COc1cc2c(cc1OC)-c1cc3cc(OC)c(OC)cc3c[n+]1CC2.
What is the InChIKey of 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is CLFBXKHKECKSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h7-12H,5-6H2,1-4H3/q+1.
What are the key properties of 2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 352.41 g/mol, XLogP of 3.38, 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-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 644002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).