2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium

C22H24NO4+ — CID 71453339

IUPAC2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCCOc1cc2c(cc1OC)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2
InChIInChI=1S/C22H24NO4/c1-5-27-21-12-16-15(11-20(21)25-3)8-9-23-13-17-14(10-18(16)23)6-7-19(24-2)22(17)26-4/h6-7,10-13H,5,8-9H2,1-4H3/q+1
InChIKeyFJTOHAVQIXFCON-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.77
Rot. Bonds5

About 2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium

2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 71453339) has the molecular formula C22H24NO4+ and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID71453339
Molecular FormulaC22H24NO4+
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCCOc1cc2c(cc1OC)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2
InChIInChI=1S/C22H24NO4/c1-5-27-21-12-16-15(11-20(21)25-3)8-9-23-13-17-14(10-18(16)23)6-7-19(24-2)22(17)26-4/h6-7,10-13H,5,8-9H2,1-4H3/q+1
InChIKeyFJTOHAVQIXFCON-UHFFFAOYSA-N
XLogP3.77
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.77
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
2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol
CID 166038519
3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol
CID 166038549
bis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate
CID 91864429
(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate
CID 102128784
2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol
CID 3083983
1-[3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propyl]piperidin-4-ol
CID 166038485
1-(4-methylpiperazin-1-yl)-2-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]ethanone
CID 166038493
9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol
CID 169054619
2,3,9,10-tetrabutoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 10166329
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
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]oxane-3,4,5-triol
CID 102128788

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (CID 71453339) is 2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is CCOc1cc2c(cc1OC)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2.
What is the InChIKey of 2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is FJTOHAVQIXFCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24NO4/c1-5-27-21-12-16-15(11-20(21)25-3)8-9-23-13-17-14(10-18(16)23)6-7-19(24-2)22(17)26-4/h6-7,10-13H,5,8-9H2,1-4H3/q+1.
What are the key properties of 2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 366.44 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 71453339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).