2,3,10,11-tetramethoxy-8-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium

C22H26NO4+ — CID 10501380

IUPAC2,3,10,11-tetramethoxy-8-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2c(cc1OC)C(C)=[N+]1CCc3cc(OC)c(OC)cc3C1C2
InChIInChI=1S/C22H26NO4/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/h9-12,18H,6-8H2,1-5H3/q+1
InChIKeyWXHFBEOPFDXYPY-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.40
Rot. Bonds4

About 2,3,10,11-tetramethoxy-8-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium

2,3,10,11-tetramethoxy-8-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 10501380) has the molecular formula C22H26NO4+ and a molecular weight of 368.45 g/mol. Its IUPAC name is 2,3,10,11-tetramethoxy-8-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name2,3,10,11-tetramethoxy-8-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID10501380
Molecular FormulaC22H26NO4+
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name2,3,10,11-tetramethoxy-8-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCOc1cc2c(cc1OC)C(C)=[N+]1CCc3cc(OC)c(OC)cc3C1C2
InChIInChI=1S/C22H26NO4/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/h9-12,18H,6-8H2,1-5H3/q+1
InChIKeyWXHFBEOPFDXYPY-UHFFFAOYSA-N
XLogP3.40
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3,10,11-tetramethoxy-8-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium with MolForge

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Related Compounds

(13aS)-8-ethyl-3-(hydroxymethyl)-10-methoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-11-ol
CID 118000318
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium
CID 10069007
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117
2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
CID 87621416
2-[(2,6-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
CID 87620488
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
(8aS,12aR)-2,3,9,10-tetramethoxy-5,6,8a,12a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 98047085
2,3-dimethoxy-9,10-dihydrophenanthren-9-amine
CID 70537938
[(1R)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]hydrazine
CID 124633928
5,6-dimethoxy-2,3-dihydro-1H-indene-1,2-diol
CID 71395890
2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium chloride
CID 10471864

Frequently Asked Questions

What is the IUPAC name of 2,3,10,11-tetramethoxy-8-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 2,3,10,11-tetramethoxy-8-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium (CID 10501380) is 2,3,10,11-tetramethoxy-8-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 2,3,10,11-tetramethoxy-8-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 2,3,10,11-tetramethoxy-8-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium is COc1cc2c(cc1OC)C(C)=[N+]1CCc3cc(OC)c(OC)cc3C1C2.
What is the InChIKey of 2,3,10,11-tetramethoxy-8-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is WXHFBEOPFDXYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26NO4/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/h9-12,18H,6-8H2,1-5H3/q+1.
What are the key properties of 2,3,10,11-tetramethoxy-8-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
2,3,10,11-tetramethoxy-8-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 368.45 g/mol, XLogP of 3.40, 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-methyl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 10501380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).