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

C29H41Cl2NO9 — CID 172855102

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

4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobutanoate;dihydrochloride (PubChem CID 172855102) has the molecular formula C29H41Cl2NO9 and a molecular weight of 618.55 g/mol. Its IUPAC name is 4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobutanoate;dihydrochloride.

Molecular Properties

• Compound Name: 4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobutanoate;dihydrochloride
• PubChem CID: 172855102
• Molecular Formula: C29H41Cl2NO9
• Molecular Weight: 618.55 g/mol
• Exact Mass: 617.22
• IUPAC Name: 4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobutanoate;dihydrochloride
• SMILES: COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N@+](C)(CCCOC(=O)CCC(=O)[O-])CC2.Cl.Cl
• InChI: InChI=1S/C29H39NO9.2ClH/c1-30(11-7-13-39-28(33)9-8-27(31)32)12-10-20-17-23(34-2)24(35-3)18-21(20)22(30)14-19-15-25(36-4)29(38-6)26(16-19)37-5;;/h15-18,22H,7-14H2,1-6H3;2*1H/t22-,30-;;/m1../s1
• InChIKey: YPAAUFXIWCUXKV-IITCFCIKSA-N
• XLogP: 3.32
• TPSA: 112.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.55
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobutanoate;dihydrochloride (CID 172855102) is 4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobutanoate;dihydrochloride.

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

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

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

The InChIKey is YPAAUFXIWCUXKV-IITCFCIKSA-N. The full InChI is InChI=1S/C29H39NO9.2ClH/c1-30(11-7-13-39-28(33)9-8-27(31)32)12-10-20-17-23(34-2)24(35-3)18-21(20)22(30)14-19-15-25(36-4)29(38-6)26(16-19)37-5;;/h15-18,22H,7-14H2,1-6H3;2*1H/t22-,30-;;/m1../s1.

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

4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobutanoate;dihydrochloride has a molecular weight of 618.55 g/mol, XLogP of 3.32, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy]-4-oxobutanoate;dihydrochloride is sourced from PubChem (CID 172855102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).