(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate

C20H20NO7S+ — CID 102128784

IUPAC(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate
SMILESCOc1cc2c(cc1OS(=O)(=O)O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2
InChIInChI=1S/C20H19NO7S/c1-25-17-5-4-12-8-16-14-10-18(26-2)19(28-29(22,23)24)9-13(14)6-7-21(16)11-15(12)20(17)27-3/h4-5,8-11H,6-7H2,1-3H3/p+1
InChIKeyXRANVZBXCJWJNA-UHFFFAOYSA-O
MW418.45 g/mol
LogP2.56
Rot. Bonds5

About (2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate

(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate (PubChem CID 102128784) has the molecular formula C20H20NO7S+ and a molecular weight of 418.45 g/mol. Its IUPAC name is (2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate.

Molecular Properties

Compound Name(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate
PubChem CID102128784
Molecular FormulaC20H20NO7S+
Molecular Weight418.45 g/mol
Exact Mass418.10
IUPAC Name(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate
SMILESCOc1cc2c(cc1OS(=O)(=O)O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2
InChIInChI=1S/C20H19NO7S/c1-25-17-5-4-12-8-16-14-10-18(26-2)19(28-29(22,23)24)9-13(14)6-7-21(16)11-15(12)20(17)27-3/h4-5,8-11H,6-7H2,1-3H3/p+1
InChIKeyXRANVZBXCJWJNA-UHFFFAOYSA-O
XLogP2.56
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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
bis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate
CID 91864429
2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 71453339
2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol
CID 166038519
2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol
CID 3083983
3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol
CID 166038549
9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol
CID 169054619
9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol;nitric acid
CID 90466220
(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
(2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102128787
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
(Z)-but-2-enedioic acid;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol
CID 85469705

Frequently Asked Questions

What is the IUPAC name of (2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate?
The IUPAC name of (2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate (CID 102128784) is (2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate.
What is the SMILES notation for (2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate?
The canonical SMILES for (2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate is COc1cc2c(cc1OS(=O)(=O)O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2.
What is the InChIKey of (2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate?
The InChIKey is XRANVZBXCJWJNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19NO7S/c1-25-17-5-4-12-8-16-14-10-18(26-2)19(28-29(22,23)24)9-13(14)6-7-21(16)11-15(12)20(17)27-3/h4-5,8-11H,6-7H2,1-3H3/p+1.
What are the key properties of (2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate?
(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate has a molecular weight of 418.45 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate is sourced from PubChem (CID 102128784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).