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

C27H34N2O11 — CID 10929779

IUPAC2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]phenol;bis(2-hydroxy-2-oxoacetate)
SMILESCOc1cc2c(cc1OC)C[NH+](C1CCC[NH+](Cc3ccccc3O)C1)CC2.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIInChI=1S/C23H30N2O3.2C2H2O4/c1-27-22-12-17-9-11-25(15-19(17)13-23(22)28-2)20-7-5-10-24(16-20)14-18-6-3-4-8-21(18)26;2*3-1(4)2(5)6/h3-4,6,8,12-13,20,26H,5,7,9-11,14-16H2,1-2H3;2*(H,3,4)(H,5,6)
InChIKeyAZGWKGMPOXTCFI-UHFFFAOYSA-N
MW562.57 g/mol
LogP-3.76
Rot. Bonds5

About 2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]phenol;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]phenol;bis(2-hydroxy-2-oxoacetate) (PubChem CID 10929779) has the molecular formula C27H34N2O11 and a molecular weight of 562.57 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]phenol;bis(2-hydroxy-2-oxoacetate).

Molecular Properties

Compound Name2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]phenol;bis(2-hydroxy-2-oxoacetate)
PubChem CID10929779
Molecular FormulaC27H34N2O11
Molecular Weight562.57 g/mol
Exact Mass562.22
IUPAC Name2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]phenol;bis(2-hydroxy-2-oxoacetate)
SMILESCOc1cc2c(cc1OC)C[NH+](C1CCC[NH+](Cc3ccccc3O)C1)CC2.O=C([O-])C(=O)O.O=C([O-])C(=O)O
InChIInChI=1S/C23H30N2O3.2C2H2O4/c1-27-22-12-17-9-11-25(15-19(17)13-23(22)28-2)20-7-5-10-24(16-20)14-18-6-3-4-8-21(18)26;2*3-1(4)2(5)6/h3-4,6,8,12-13,20,26H,5,7,9-11,14-16H2,1-2H3;2*(H,3,4)(H,5,6)
InChIKeyAZGWKGMPOXTCFI-UHFFFAOYSA-N
XLogP-3.76
TPSA202.43 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 5-3.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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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]phenol;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]phenol;bis(2-hydroxy-2-oxoacetate) (CID 10929779) is 2-[[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)piperidin-1-ium-1-yl]methyl]phenol;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]phenol;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]phenol;bis(2-hydroxy-2-oxoacetate) is COc1cc2c(cc1OC)C[NH+](C1CCC[NH+](Cc3ccccc3O)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]phenol;bis(2-hydroxy-2-oxoacetate)?
The InChIKey is AZGWKGMPOXTCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3.2C2H2O4/c1-27-22-12-17-9-11-25(15-19(17)13-23(22)28-2)20-7-5-10-24(16-20)14-18-6-3-4-8-21(18)26;2*3-1(4)2(5)6/h3-4,6,8,12-13,20,26H,5,7,9-11,14-16H2,1-2H3;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]phenol;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]phenol;bis(2-hydroxy-2-oxoacetate) has a molecular weight of 562.57 g/mol, XLogP of -3.76, 5 rotatable bonds, 5 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]phenol;bis(2-hydroxy-2-oxoacetate) is sourced from PubChem (CID 10929779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).