2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-8-hydroxy-8-oxooctanoate;dihydrochloride

C32H47Cl2NO9 — CID 173282105

About 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-8-hydroxy-8-oxooctanoate;dihydrochloride

2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-8-hydroxy-8-oxooctanoate;dihydrochloride (PubChem CID 173282105) has the molecular formula C32H47Cl2NO9 and a molecular weight of 660.63 g/mol. Its IUPAC name is 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-8-hydroxy-8-oxooctanoate;dihydrochloride.

Molecular Properties

• Compound Name: 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-8-hydroxy-8-oxooctanoate;dihydrochloride
• PubChem CID: 173282105
• Molecular Formula: C32H47Cl2NO9
• Molecular Weight: 660.63 g/mol
• Exact Mass: 659.26
• IUPAC Name: 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-8-hydroxy-8-oxooctanoate;dihydrochloride
• SMILES: COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@+](C)(CCCC(CCCCCC(=O)O)C(=O)[O-])CC2.Cl.Cl
• InChI: InChI=1S/C32H45NO9.2ClH/c1-33(15-10-12-21(32(36)37)11-8-7-9-13-29(34)35)16-14-22-17-25(38-2)26(39-3)20-24(22)30(33)23-18-27(40-4)31(42-6)28(19-23)41-5;;/h17-21,30H,7-16H2,1-6H3,(H-,34,35,36,37);2*1H/t21?,30-,33+;;/m0../s1
• InChIKey: CLQCODKDXRXWBI-KYMMJQHOSA-N
• XLogP: 4.85
• TPSA: 123.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.63
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-8-hydroxy-8-oxooctanoate;dihydrochloride?

The IUPAC name of 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-8-hydroxy-8-oxooctanoate;dihydrochloride (CID 173282105) is 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-8-hydroxy-8-oxooctanoate;dihydrochloride.

What is the SMILES notation for 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-8-hydroxy-8-oxooctanoate;dihydrochloride?

The canonical SMILES for 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-8-hydroxy-8-oxooctanoate;dihydrochloride is COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@+](C)(CCCC(CCCCCC(=O)O)C(=O)[O-])CC2.Cl.Cl.

What is the InChIKey of 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-8-hydroxy-8-oxooctanoate;dihydrochloride?

The InChIKey is CLQCODKDXRXWBI-KYMMJQHOSA-N. The full InChI is InChI=1S/C32H45NO9.2ClH/c1-33(15-10-12-21(32(36)37)11-8-7-9-13-29(34)35)16-14-22-17-25(38-2)26(39-3)20-24(22)30(33)23-18-27(40-4)31(42-6)28(19-23)41-5;;/h17-21,30H,7-16H2,1-6H3,(H-,34,35,36,37);2*1H/t21?,30-,33+;;/m0../s1.

What are the key properties of 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-8-hydroxy-8-oxooctanoate;dihydrochloride?

2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-8-hydroxy-8-oxooctanoate;dihydrochloride has a molecular weight of 660.63 g/mol, XLogP of 4.85, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-8-hydroxy-8-oxooctanoate;dihydrochloride is sourced from PubChem (CID 173282105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).