8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquinolino[2,1-b]isoquinolin-7-ium

C29H30NO6+ — CID 3704138

IUPAC8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1ccc(C2c3cc(OC)c(OC)cc3Cc3c4cc(OC)c(OC)cc4cc[n+]32)cc1OC
InChIInChI=1S/C29H30NO6/c1-31-23-8-7-18(13-24(23)32-2)29-21-16-28(36-6)26(34-4)14-19(21)11-22-20-15-27(35-5)25(33-3)12-17(20)9-10-30(22)29/h7-10,12-16,29H,11H2,1-6H3/q+1
InChIKeyWKHCHIYLQUHSSM-UHFFFAOYSA-N
MW488.56 g/mol
LogP4.72
Rot. Bonds7

About 8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquinolino[2,1-b]isoquinolin-7-ium

8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 3704138) has the molecular formula C29H30NO6+ and a molecular weight of 488.56 g/mol. Its IUPAC name is 8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID3704138
Molecular FormulaC29H30NO6+
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Name8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1ccc(C2c3cc(OC)c(OC)cc3Cc3c4cc(OC)c(OC)cc4cc[n+]32)cc1OC
InChIInChI=1S/C29H30NO6/c1-31-23-8-7-18(13-24(23)32-2)29-21-16-28(36-6)26(34-4)14-19(21)11-22-20-15-27(35-5)25(33-3)12-17(20)9-10-30(22)29/h7-10,12-16,29H,11H2,1-6H3/q+1
InChIKeyWKHCHIYLQUHSSM-UHFFFAOYSA-N
XLogP4.72
TPSA59.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquinolino[2,1-b]isoquinolin-7-ium with MolForge

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Related Compounds

Papaverine
CID 4680
Berberine
CID 2353
Coptisine
CID 72322
Berberine chloride
CID 12456
Papaverine Hydrochloride
CID 6084
Ethaverine
CID 3280
Ethaverine Hydrochloride
CID 5702159
Berberine, sulfate
CID 5351462
Palmatine
CID 19009
Moxaverine
CID 70882
Berberine sulfate anhydrous
CID 9424
Columbamine
CID 72310

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (CID 3704138) is 8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is COc1ccc(C2c3cc(OC)c(OC)cc3Cc3c4cc(OC)c(OC)cc4cc[n+]32)cc1OC.
What is the InChIKey of 8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is WKHCHIYLQUHSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30NO6/c1-31-23-8-7-18(13-24(23)32-2)29-21-16-28(36-6)26(34-4)14-19(21)11-22-20-15-27(35-5)25(33-3)12-17(20)9-10-30(22)29/h7-10,12-16,29H,11H2,1-6H3/q+1.
What are the key properties of 8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 488.56 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethoxyphenyl)-2,3,10,11-tetramethoxy-8,13-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 3704138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).