3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride

C21H22ClNO4 — CID 15896108

IUPAC3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCOc1cc2cc3[n+](cc2cc1OC)CCc1c-3ccc(OC)c1OC.[Cl-]
InChIInChI=1S/C21H22NO4.ClH/c1-23-18-6-5-15-16(21(18)26-4)7-8-22-12-14-11-20(25-3)19(24-2)10-13(14)9-17(15)22;/h5-6,9-12H,7-8H2,1-4H3;1H/q+1;/p-1
InChIKeyKGAMIQFYWUFIHH-UHFFFAOYSA-M
MW387.86 g/mol
LogP0.39
Rot. Bonds4

About 3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride

3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride (PubChem CID 15896108) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is 3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride.

Molecular Properties

Compound Name3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
PubChem CID15896108
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCOc1cc2cc3[n+](cc2cc1OC)CCc1c-3ccc(OC)c1OC.[Cl-]
InChIInChI=1S/C21H22NO4.ClH/c1-23-18-6-5-15-16(21(18)26-4)7-8-22-12-14-11-20(25-3)19(24-2)10-13(14)9-17(15)22;/h5-6,9-12H,7-8H2,1-4H3;1H/q+1;/p-1
InChIKeyKGAMIQFYWUFIHH-UHFFFAOYSA-M
XLogP0.39
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 50.39
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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Related Compounds

2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride
CID 19353577
10,11-dimethoxy-3-phenylmethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 45483315
bis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate
CID 91864429
9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol
CID 169054619
2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 71453339
1,11-dimethoxy-2,3,10-trimethyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 170191786
(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate
CID 102128784
9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol;nitric acid
CID 90466220
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 90118391
2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol
CID 3083983
2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol
CID 166038519
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;hydrobromide
CID 146171767

Frequently Asked Questions

What is the IUPAC name of 3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The IUPAC name of 3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride (CID 15896108) is 3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride.
What is the SMILES notation for 3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The canonical SMILES for 3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride is COc1cc2cc3[n+](cc2cc1OC)CCc1c-3ccc(OC)c1OC.[Cl-].
What is the InChIKey of 3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The InChIKey is KGAMIQFYWUFIHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22NO4.ClH/c1-23-18-6-5-15-16(21(18)26-4)7-8-22-12-14-11-20(25-3)19(24-2)10-13(14)9-17(15)22;/h5-6,9-12H,7-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride has a molecular weight of 387.86 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride is sourced from PubChem (CID 15896108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).