methyl 2-[(1R,2S)-1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate bromide

C22H28BrNO4 — CID 56850620

About methyl 2-[(1R,2S)-1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate bromide

methyl 2-[(1R,2S)-1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate bromide (PubChem CID 56850620) has the molecular formula C22H28BrNO4 and a molecular weight of 450.37 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate bromide.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S)-1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate bromide
• PubChem CID: 56850620
• Molecular Formula: C22H28BrNO4
• Molecular Weight: 450.37 g/mol
• Exact Mass: 449.12
• IUPAC Name: methyl 2-[(1R,2S)-1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate bromide
• SMILES: COC(=O)C[N@+]1(C)CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccccc1.[Br-]
• InChI: InChI=1S/C22H28NO4.BrH/c1-23(15-22(24)27-4)11-10-17-13-20(25-2)21(26-3)14-18(17)19(23)12-16-8-6-5-7-9-16;/h5-9,13-14,19H,10-12,15H2,1-4H3;1H/q+1;/p-1/t19-,23+;/m1./s1
• InChIKey: DZQQKJOOYQVZGA-GZAZMHIXSA-M
• XLogP: 0.17
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.37
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate bromide?

The IUPAC name of methyl 2-[(1R,2S)-1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate bromide (CID 56850620) is methyl 2-[(1R,2S)-1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate bromide.

What is the SMILES notation for methyl 2-[(1R,2S)-1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate bromide?

The canonical SMILES for methyl 2-[(1R,2S)-1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate bromide is COC(=O)C[N@+]1(C)CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccccc1.[Br-].

What is the InChIKey of methyl 2-[(1R,2S)-1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate bromide?

The InChIKey is DZQQKJOOYQVZGA-GZAZMHIXSA-M. The full InChI is InChI=1S/C22H28NO4.BrH/c1-23(15-22(24)27-4)11-10-17-13-20(25-2)21(26-3)14-18(17)19(23)12-16-8-6-5-7-9-16;/h5-9,13-14,19H,10-12,15H2,1-4H3;1H/q+1;/p-1/t19-,23+;/m1./s1.

What are the key properties of methyl 2-[(1R,2S)-1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate bromide?

methyl 2-[(1R,2S)-1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate bromide has a molecular weight of 450.37 g/mol, XLogP of 0.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S)-1-benzyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]acetate bromide is sourced from PubChem (CID 56850620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).