2-[(6,7-dimethoxyisoquinolin-1-yl)-(1,3-dithiolan-2-ylidene)methyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide

C23H24N2O6S2 — CID 21141420

IUPAC2-[(6,7-dimethoxyisoquinolin-1-yl)-(1,3-dithiolan-2-ylidene)methyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide
SMILESCOc1cc(C(=C2SCCS2)c2nccc3cc(OC)c(OC)cc23)c([NH+]([O-])O)cc1OC
InChIInChI=1S/C23H24N2O6S2/c1-28-17-9-13-5-6-24-22(14(13)10-18(17)29-2)21(23-32-7-8-33-23)15-11-19(30-3)20(31-4)12-16(15)25(26)27/h5-6,9-12,25-26H,7-8H2,1-4H3
InChIKeyCHQBRACESHWQLQ-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.87
Rot. Bonds7

About 2-[(6,7-dimethoxyisoquinolin-1-yl)-(1,3-dithiolan-2-ylidene)methyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide

2-[(6,7-dimethoxyisoquinolin-1-yl)-(1,3-dithiolan-2-ylidene)methyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide (PubChem CID 21141420) has the molecular formula C23H24N2O6S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[(6,7-dimethoxyisoquinolin-1-yl)-(1,3-dithiolan-2-ylidene)methyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide.

Molecular Properties

Compound Name2-[(6,7-dimethoxyisoquinolin-1-yl)-(1,3-dithiolan-2-ylidene)methyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide
PubChem CID21141420
Molecular FormulaC23H24N2O6S2
Molecular Weight488.59 g/mol
Exact Mass488.11
IUPAC Name2-[(6,7-dimethoxyisoquinolin-1-yl)-(1,3-dithiolan-2-ylidene)methyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide
SMILESCOc1cc(C(=C2SCCS2)c2nccc3cc(OC)c(OC)cc23)c([NH+]([O-])O)cc1OC
InChIInChI=1S/C23H24N2O6S2/c1-28-17-9-13-5-6-24-22(14(13)10-18(17)29-2)21(23-32-7-8-33-23)15-11-19(30-3)20(31-4)12-16(15)25(26)27/h5-6,9-12,25-26H,7-8H2,1-4H3
InChIKeyCHQBRACESHWQLQ-UHFFFAOYSA-N
XLogP3.87
TPSA97.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxyisoquinolin-1-yl)-(1,3-dithiolan-2-ylidene)methyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide?
The IUPAC name of 2-[(6,7-dimethoxyisoquinolin-1-yl)-(1,3-dithiolan-2-ylidene)methyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide (CID 21141420) is 2-[(6,7-dimethoxyisoquinolin-1-yl)-(1,3-dithiolan-2-ylidene)methyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide.
What is the SMILES notation for 2-[(6,7-dimethoxyisoquinolin-1-yl)-(1,3-dithiolan-2-ylidene)methyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide?
The canonical SMILES for 2-[(6,7-dimethoxyisoquinolin-1-yl)-(1,3-dithiolan-2-ylidene)methyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide is COc1cc(C(=C2SCCS2)c2nccc3cc(OC)c(OC)cc23)c([NH+]([O-])O)cc1OC.
What is the InChIKey of 2-[(6,7-dimethoxyisoquinolin-1-yl)-(1,3-dithiolan-2-ylidene)methyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide?
The InChIKey is CHQBRACESHWQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S2/c1-28-17-9-13-5-6-24-22(14(13)10-18(17)29-2)21(23-32-7-8-33-23)15-11-19(30-3)20(31-4)12-16(15)25(26)27/h5-6,9-12,25-26H,7-8H2,1-4H3.
What are the key properties of 2-[(6,7-dimethoxyisoquinolin-1-yl)-(1,3-dithiolan-2-ylidene)methyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide?
2-[(6,7-dimethoxyisoquinolin-1-yl)-(1,3-dithiolan-2-ylidene)methyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide has a molecular weight of 488.59 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxyisoquinolin-1-yl)-(1,3-dithiolan-2-ylidene)methyl]-N-hydroxy-4,5-dimethoxybenzeneamine oxide is sourced from PubChem (CID 21141420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).