4-O-[3-[(1R,2S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[2-propoxyethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]propyl] (Z)-but-2-enedioate

C45H63N2O11+ — CID 118215487

About 4-O-[3-[(1R,2S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[2-propoxyethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]propyl] (Z)-but-2-enedioate

4-O-[3-[(1R,2S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[2-propoxyethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]propyl] (Z)-but-2-enedioate (PubChem CID 118215487) has the molecular formula C45H63N2O11+ and a molecular weight of 808.00 g/mol. Its IUPAC name is 4-O-[3-[(1R,2S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[2-propoxyethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]propyl] (Z)-but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-[3-[(1R,2S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[2-propoxyethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]propyl] (Z)-but-2-enedioate
• PubChem CID: 118215487
• Molecular Formula: C45H63N2O11+
• Molecular Weight: 808.00 g/mol
• Exact Mass: 807.44
• IUPAC Name: 4-O-[3-[(1R,2S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[2-propoxyethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]propyl] (Z)-but-2-enedioate
• SMILES: CCCOCCN(CCCOC(=O)/C=C\C(=O)OCCC[N@+]1(C)CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(OC)cc1)Cc1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C45H63N2O11/c1-9-23-56-26-20-46(32-34-28-41(53-6)45(55-8)42(29-34)54-7)19-10-24-57-43(48)16-17-44(49)58-25-11-21-47(2)22-18-35-30-39(51-4)40(52-5)31-37(35)38(47)27-33-12-14-36(50-3)15-13-33/h12-17,28-31,38H,9-11,18-27,32H2,1-8H3/q+1/b17-16-/t38-,47-/m1/s1
• InChIKey: FPPBNKWQQPCHGB-XJOCSWEKSA-N
• XLogP: 6.38
• TPSA: 120.45 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.00
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[(1R,2S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[2-propoxyethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]propyl] (Z)-but-2-enedioate?

The IUPAC name of 4-O-[3-[(1R,2S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[2-propoxyethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]propyl] (Z)-but-2-enedioate (CID 118215487) is 4-O-[3-[(1R,2S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[2-propoxyethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]propyl] (Z)-but-2-enedioate.

What is the SMILES notation for 4-O-[3-[(1R,2S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[2-propoxyethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]propyl] (Z)-but-2-enedioate?

The canonical SMILES for 4-O-[3-[(1R,2S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[2-propoxyethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]propyl] (Z)-but-2-enedioate is CCCOCCN(CCCOC(=O)/C=C\C(=O)OCCC[N@+]1(C)CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(OC)cc1)Cc1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of 4-O-[3-[(1R,2S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[2-propoxyethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]propyl] (Z)-but-2-enedioate?

The InChIKey is FPPBNKWQQPCHGB-XJOCSWEKSA-N. The full InChI is InChI=1S/C45H63N2O11/c1-9-23-56-26-20-46(32-34-28-41(53-6)45(55-8)42(29-34)54-7)19-10-24-57-43(48)16-17-44(49)58-25-11-21-47(2)22-18-35-30-39(51-4)40(52-5)31-37(35)38(47)27-33-12-14-36(50-3)15-13-33/h12-17,28-31,38H,9-11,18-27,32H2,1-8H3/q+1/b17-16-/t38-,47-/m1/s1.

What are the key properties of 4-O-[3-[(1R,2S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[2-propoxyethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]propyl] (Z)-but-2-enedioate?

4-O-[3-[(1R,2S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[2-propoxyethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]propyl] (Z)-but-2-enedioate has a molecular weight of 808.00 g/mol, XLogP of 6.38, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-[(1R,2S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[2-propoxyethyl-[(3,4,5-trimethoxyphenyl)methyl]amino]propyl] (Z)-but-2-enedioate is sourced from PubChem (CID 118215487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).