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

C31H45Cl2NO9 — CID 173282140

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

2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-6-hydroxy-6-oxohexanoate;dihydrochloride (PubChem CID 173282140) has the molecular formula C31H45Cl2NO9 and a molecular weight of 646.61 g/mol. Its IUPAC name is 2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-6-hydroxy-6-oxohexanoate;dihydrochloride.

Molecular Properties

• Compound Name: 2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-6-hydroxy-6-oxohexanoate;dihydrochloride
• PubChem CID: 173282140
• Molecular Formula: C31H45Cl2NO9
• Molecular Weight: 646.61 g/mol
• Exact Mass: 645.25
• IUPAC Name: 2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-6-hydroxy-6-oxohexanoate;dihydrochloride
• SMILES: COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCC(CCCC(=O)O)C(=O)[O-])CC2.Cl.Cl
• InChI: InChI=1S/C31H43NO9.2ClH/c1-32(13-8-10-21(31(35)36)9-7-11-29(33)34)14-12-22-18-25(37-2)26(38-3)19-23(22)24(32)15-20-16-27(39-4)30(41-6)28(17-20)40-5;;/h16-19,21,24H,7-15H2,1-6H3,(H-,33,34,35,36);2*1H/t21?,24-,32+;;/m1../s1
• InChIKey: NRTZMINVNJRXMD-HTVVRCQZSA-N
• XLogP: 4.26
• TPSA: 123.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.61
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-6-hydroxy-6-oxohexanoate;dihydrochloride (CID 173282140) is 2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-6-hydroxy-6-oxohexanoate;dihydrochloride.

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

The canonical SMILES for 2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-6-hydroxy-6-oxohexanoate;dihydrochloride is COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCC(CCCC(=O)O)C(=O)[O-])CC2.Cl.Cl.

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

The InChIKey is NRTZMINVNJRXMD-HTVVRCQZSA-N. The full InChI is InChI=1S/C31H43NO9.2ClH/c1-32(13-8-10-21(31(35)36)9-7-11-29(33)34)14-12-22-18-25(37-2)26(38-3)19-23(22)24(32)15-20-16-27(39-4)30(41-6)28(17-20)40-5;;/h16-19,21,24H,7-15H2,1-6H3,(H-,33,34,35,36);2*1H/t21?,24-,32+;;/m1../s1.

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

2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-6-hydroxy-6-oxohexanoate;dihydrochloride has a molecular weight of 646.61 g/mol, XLogP of 4.26, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl]-6-hydroxy-6-oxohexanoate;dihydrochloride is sourced from PubChem (CID 173282140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).