1-(4-chlorophenyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanone bromide

C29H33BrClNO5 — CID 17381726

About 1-(4-chlorophenyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanone bromide

1-(4-chlorophenyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanone bromide (PubChem CID 17381726) has the molecular formula C29H33BrClNO5 and a molecular weight of 590.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanone bromide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanone bromide
• PubChem CID: 17381726
• Molecular Formula: C29H33BrClNO5
• Molecular Weight: 590.94 g/mol
• Exact Mass: 589.12
• IUPAC Name: 1-(4-chlorophenyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanone bromide
• SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CC(=O)c2ccc(Cl)cc2)cc1OC.[Br-]
• InChI: InChI=1S/C29H33ClNO5.BrH/c1-31(18-25(32)20-7-9-22(30)10-8-20)13-12-21-16-28(35-4)29(36-5)17-23(21)24(31)14-19-6-11-26(33-2)27(15-19)34-3;/h6-11,15-17,24H,12-14,18H2,1-5H3;1H/q+1;/p-1
• InChIKey: VNBCHGCEHZCCDE-UHFFFAOYSA-M
• XLogP: 2.55
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.94
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanone bromide?

The IUPAC name of 1-(4-chlorophenyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanone bromide (CID 17381726) is 1-(4-chlorophenyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanone bromide.

What is the SMILES notation for 1-(4-chlorophenyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanone bromide?

The canonical SMILES for 1-(4-chlorophenyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanone bromide is COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CC(=O)c2ccc(Cl)cc2)cc1OC.[Br-].

What is the InChIKey of 1-(4-chlorophenyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanone bromide?

The InChIKey is VNBCHGCEHZCCDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33ClNO5.BrH/c1-31(18-25(32)20-7-9-22(30)10-8-20)13-12-21-16-28(35-4)29(36-5)17-23(21)24(31)14-19-6-11-26(33-2)27(15-19)34-3;/h6-11,15-17,24H,12-14,18H2,1-5H3;1H/q+1;/p-1.

What are the key properties of 1-(4-chlorophenyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanone bromide?

1-(4-chlorophenyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanone bromide has a molecular weight of 590.94 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]ethanone bromide is sourced from PubChem (CID 17381726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).