2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile;bis(2-hydroxy-2-oxoacetate)

C28H33N3O10 — CID 11103776

About 2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile;bis(2-hydroxy-2-oxoacetate)

2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile;bis(2-hydroxy-2-oxoacetate) (PubChem CID 11103776) has the molecular formula C28H33N3O10 and a molecular weight of 571.58 g/mol. Its IUPAC name is 2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile;bis(2-hydroxy-2-oxoacetate).

Molecular Properties

• Compound Name: 2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile;bis(2-hydroxy-2-oxoacetate)
• PubChem CID: 11103776
• Molecular Formula: C28H33N3O10
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.22
• IUPAC Name: 2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile;bis(2-hydroxy-2-oxoacetate)
• SMILES: COc1cc2c(cc1OC)C[NH+](C1CCC[NH+](Cc3ccccc3C#N)C1)CC2.O=C([O-])C(=O)O.O=C([O-])C(=O)O
• InChI: InChI=1S/C24H29N3O2.2C2H2O4/c1-28-23-12-18-9-11-27(16-21(18)13-24(23)29-2)22-8-5-10-26(17-22)15-20-7-4-3-6-19(20)14-25;2*3-1(4)2(5)6/h3-4,6-7,12-13,22H,5,8-11,15-17H2,1-2H3;2*(H,3,4)(H,5,6)
• InChIKey: OQPGWNIVGBQNEL-UHFFFAOYSA-N
• XLogP: -3.59
• TPSA: 205.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	-3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile;bis(2-hydroxy-2-oxoacetate)?

The IUPAC name of 2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile;bis(2-hydroxy-2-oxoacetate) (CID 11103776) is 2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile;bis(2-hydroxy-2-oxoacetate).

What is the SMILES notation for 2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile;bis(2-hydroxy-2-oxoacetate)?

The canonical SMILES for 2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile;bis(2-hydroxy-2-oxoacetate) is COc1cc2c(cc1OC)C[NH+](C1CCC[NH+](Cc3ccccc3C#N)C1)CC2.O=C([O-])C(=O)O.O=C([O-])C(=O)O.

What is the InChIKey of 2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile;bis(2-hydroxy-2-oxoacetate)?

The InChIKey is OQPGWNIVGBQNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2.2C2H2O4/c1-28-23-12-18-9-11-27(16-21(18)13-24(23)29-2)22-8-5-10-26(17-22)15-20-7-4-3-6-19(20)14-25;2*3-1(4)2(5)6/h3-4,6-7,12-13,22H,5,8-11,15-17H2,1-2H3;2*(H,3,4)(H,5,6).

What are the key properties of 2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile;bis(2-hydroxy-2-oxoacetate)?

2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile;bis(2-hydroxy-2-oxoacetate) has a molecular weight of 571.58 g/mol, XLogP of -3.59, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]benzonitrile;bis(2-hydroxy-2-oxoacetate) is sourced from PubChem (CID 11103776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).