(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate

C29H33NO6S — CID 164617470

About (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate

(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate (PubChem CID 164617470) has the molecular formula C29H33NO6S and a molecular weight of 523.65 g/mol. Its IUPAC name is (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

• Compound Name: (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate
• PubChem CID: 164617470
• Molecular Formula: C29H33NO6S
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.20
• IUPAC Name: (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate
• SMILES: COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OS(=O)(=O)c4c(C)cc(C)cc4C)c3CN1CC2
• InChI: InChI=1S/C29H33NO6S/c1-17-11-18(2)29(19(3)12-17)37(31,32)36-28-23-16-30-10-9-21-14-26(34-5)27(35-6)15-22(21)24(30)13-20(23)7-8-25(28)33-4/h7-8,11-12,14-15,24H,9-10,13,16H2,1-6H3
• InChIKey: MILIXTLVGJGADN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate?

The IUPAC name of (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate (CID 164617470) is (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate.

What is the SMILES notation for (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate?

The canonical SMILES for (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate is COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OS(=O)(=O)c4c(C)cc(C)cc4C)c3CN1CC2.

What is the InChIKey of (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate?

The InChIKey is MILIXTLVGJGADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6S/c1-17-11-18(2)29(19(3)12-17)37(31,32)36-28-23-16-30-10-9-21-14-26(34-5)27(35-6)15-22(21)24(30)13-20(23)7-8-25(28)33-4/h7-8,11-12,14-15,24H,9-10,13,16H2,1-6H3.

What are the key properties of (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate?

(2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate has a molecular weight of 523.65 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 164617470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).