1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-2-chlorobut-2-enedioate

C45H61ClN2O10+2 — CID 118214891

About 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-2-chlorobut-2-enedioate

1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-2-chlorobut-2-enedioate (PubChem CID 118214891) has the molecular formula C45H61ClN2O10+2 and a molecular weight of 825.44 g/mol. Its IUPAC name is 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-2-chlorobut-2-enedioate.

Molecular Properties

• Compound Name: 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-2-chlorobut-2-enedioate
• PubChem CID: 118214891
• Molecular Formula: C45H61ClN2O10+2
• Molecular Weight: 825.44 g/mol
• Exact Mass: 824.40
• IUPAC Name: 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-2-chlorobut-2-enedioate
• SMILES: COc1ccc(C[C@@H]2c3cc(C)c(C)cc3CC[N@@+]2(C)CCCOC(=O)/C(Cl)=C/C(=O)OCCC[N+]2(Cc3cc(OC)c(OC)c(OC)c3)CCOCC2)cc1OC
• InChI: InChI=1S/C45H61ClN2O10/c1-31-23-35-13-16-47(3,38(36(35)24-32(31)2)25-33-11-12-39(51-4)40(26-33)52-5)14-9-20-58-45(50)37(46)29-43(49)57-19-10-15-48(17-21-56-22-18-48)30-34-27-41(53-6)44(55-8)42(28-34)54-7/h11-12,23-24,26-29,38H,9-10,13-22,25,30H2,1-8H3/q+2/b37-29-/t38-,47-/m1/s1
• InChIKey: BGKSPXYLDSTWTA-GRSYCWIXSA-N
• XLogP: 6.67
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.44
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-2-chlorobut-2-enedioate?

The IUPAC name of 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-2-chlorobut-2-enedioate (CID 118214891) is 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-2-chlorobut-2-enedioate.

What is the SMILES notation for 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-2-chlorobut-2-enedioate?

The canonical SMILES for 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-2-chlorobut-2-enedioate is COc1ccc(C[C@@H]2c3cc(C)c(C)cc3CC[N@@+]2(C)CCCOC(=O)/C(Cl)=C/C(=O)OCCC[N+]2(Cc3cc(OC)c(OC)c(OC)c3)CCOCC2)cc1OC.

What is the InChIKey of 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-2-chlorobut-2-enedioate?

The InChIKey is BGKSPXYLDSTWTA-GRSYCWIXSA-N. The full InChI is InChI=1S/C45H61ClN2O10/c1-31-23-35-13-16-47(3,38(36(35)24-32(31)2)25-33-11-12-39(51-4)40(26-33)52-5)14-9-20-58-45(50)37(46)29-43(49)57-19-10-15-48(17-21-56-22-18-48)30-34-27-41(53-6)44(55-8)42(28-34)54-7/h11-12,23-24,26-29,38H,9-10,13-22,25,30H2,1-8H3/q+2/b37-29-/t38-,47-/m1/s1.

What are the key properties of 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-2-chlorobut-2-enedioate?

1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-2-chlorobut-2-enedioate has a molecular weight of 825.44 g/mol, XLogP of 6.67, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-4-ium-4-yl]propyl] (Z)-2-chlorobut-2-enedioate is sourced from PubChem (CID 118214891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).