2,6-ditert-butyl-4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol

C26H38NO3+ — CID 7446306

About 2,6-ditert-butyl-4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol

2,6-ditert-butyl-4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol (PubChem CID 7446306) has the molecular formula C26H38NO3+ and a molecular weight of 412.59 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol
• PubChem CID: 7446306
• Molecular Formula: C26H38NO3+
• Molecular Weight: 412.59 g/mol
• Exact Mass: 412.28
• IUPAC Name: 2,6-ditert-butyl-4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol
• SMILES: COc1cc2c(cc1OC)C[NH+](Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CC2
• InChI: InChI=1S/C26H37NO3/c1-25(2,3)20-11-17(12-21(24(20)28)26(4,5)6)15-27-10-9-18-13-22(29-7)23(30-8)14-19(18)16-27/h11-14,28H,9-10,15-16H2,1-8H3/p+1
• InChIKey: CJWHRNUIRJNTLC-UHFFFAOYSA-O
• XLogP: 4.15
• TPSA: 43.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.59
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol?

The IUPAC name of 2,6-ditert-butyl-4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol (CID 7446306) is 2,6-ditert-butyl-4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol.

What is the SMILES notation for 2,6-ditert-butyl-4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol?

The canonical SMILES for 2,6-ditert-butyl-4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol is COc1cc2c(cc1OC)C[NH+](Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CC2.

What is the InChIKey of 2,6-ditert-butyl-4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol?

The InChIKey is CJWHRNUIRJNTLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H37NO3/c1-25(2,3)20-11-17(12-21(24(20)28)26(4,5)6)15-27-10-9-18-13-22(29-7)23(30-8)14-19(18)16-27/h11-14,28H,9-10,15-16H2,1-8H3/p+1.

What are the key properties of 2,6-ditert-butyl-4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol?

2,6-ditert-butyl-4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol has a molecular weight of 412.59 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]phenol is sourced from PubChem (CID 7446306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).