acetyl chloride;3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;chloride

C26H37Cl2NO7 — CID 161262583

About acetyl chloride;3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;chloride

acetyl chloride;3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;chloride (PubChem CID 161262583) has the molecular formula C26H37Cl2NO7 and a molecular weight of 546.49 g/mol. Its IUPAC name is acetyl chloride;3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;chloride.

Molecular Properties

• Compound Name: acetyl chloride;3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;chloride
• PubChem CID: 161262583
• Molecular Formula: C26H37Cl2NO7
• Molecular Weight: 546.49 g/mol
• Exact Mass: 545.19
• IUPAC Name: acetyl chloride;3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;chloride
• SMILES: CC(=O)Cl.COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCO)CC2.[Cl-]
• InChI: InChI=1S/C24H34NO6.C2H3ClO.ClH/c1-25(9-7-11-26)10-8-16-12-19(27-2)20(28-3)15-18(16)23(25)17-13-21(29-4)24(31-6)22(14-17)30-5;1-2(3)4;/h12-15,23,26H,7-11H2,1-6H3;1H3;1H/q+1;;/p-1/t23-,25-;;/m0../s1
• InChIKey: RANDODIHOPFPAG-WYBXAQPNSA-M
• XLogP: 0.98
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;chloride?

The IUPAC name of acetyl chloride;3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;chloride (CID 161262583) is acetyl chloride;3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;chloride.

What is the SMILES notation for acetyl chloride;3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;chloride?

The canonical SMILES for acetyl chloride;3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;chloride is CC(=O)Cl.COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCO)CC2.[Cl-].

What is the InChIKey of acetyl chloride;3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;chloride?

The InChIKey is RANDODIHOPFPAG-WYBXAQPNSA-M. The full InChI is InChI=1S/C24H34NO6.C2H3ClO.ClH/c1-25(9-7-11-26)10-8-16-12-19(27-2)20(28-3)15-18(16)23(25)17-13-21(29-4)24(31-6)22(14-17)30-5;1-2(3)4;/h12-15,23,26H,7-11H2,1-6H3;1H3;1H/q+1;;/p-1/t23-,25-;;/m0../s1.

What are the key properties of acetyl chloride;3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;chloride?

acetyl chloride;3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;chloride has a molecular weight of 546.49 g/mol, XLogP of 0.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-1-ol;chloride is sourced from PubChem (CID 161262583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).