2-aminoacetate;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol

C21H22N2O6 — CID 85469942

IUPAC2-aminoacetate;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol
SMILESCOc1ccc2cc3[n+](cc2c1OC)CCc1cc(O)c(O)cc1-3.NCC(=O)[O-]
InChIInChI=1S/C19H17NO4.C2H5NO2/c1-23-18-4-3-11-7-15-13-9-17(22)16(21)8-12(13)5-6-20(15)10-14(11)19(18)24-2;3-1-2(4)5/h3-4,7-10,22H,5-6H2,1-2H3;1,3H2,(H,4,5)
InChIKeyZYPNPFYMVNUOMG-UHFFFAOYSA-N
MW398.42 g/mol
LogP0.47
Rot. Bonds3

About 2-aminoacetate;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol

2-aminoacetate;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol (PubChem CID 85469942) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-aminoacetate;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol.

Molecular Properties

Compound Name2-aminoacetate;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol
PubChem CID85469942
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name2-aminoacetate;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol
SMILESCOc1ccc2cc3[n+](cc2c1OC)CCc1cc(O)c(O)cc1-3.NCC(=O)[O-]
InChIInChI=1S/C19H17NO4.C2H5NO2/c1-23-18-4-3-11-7-15-13-9-17(22)16(21)8-12(13)5-6-20(15)10-14(11)19(18)24-2;3-1-2(4)5/h3-4,7-10,22H,5-6H2,1-2H3;1,3H2,(H,4,5)
InChIKeyZYPNPFYMVNUOMG-UHFFFAOYSA-N
XLogP0.47
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol;nitric acid
CID 90466220
(Z)-but-2-enedioic acid;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol
CID 85469705
9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol
CID 169054619
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
2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol
CID 3083983
(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate
CID 102128784
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
3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol
CID 166038549
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
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 2-aminoacetate;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol?
The IUPAC name of 2-aminoacetate;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol (CID 85469942) is 2-aminoacetate;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol.
What is the SMILES notation for 2-aminoacetate;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol?
The canonical SMILES for 2-aminoacetate;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol is COc1ccc2cc3[n+](cc2c1OC)CCc1cc(O)c(O)cc1-3.NCC(=O)[O-].
What is the InChIKey of 2-aminoacetate;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol?
The InChIKey is ZYPNPFYMVNUOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4.C2H5NO2/c1-23-18-4-3-11-7-15-13-9-17(22)16(21)8-12(13)5-6-20(15)10-14(11)19(18)24-2;3-1-2(4)5/h3-4,7-10,22H,5-6H2,1-2H3;1,3H2,(H,4,5).
What are the key properties of 2-aminoacetate;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol?
2-aminoacetate;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol has a molecular weight of 398.42 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetate;9,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,3-diol is sourced from PubChem (CID 85469942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).