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

C44H58N2O9+2 — CID 118214903

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

4-O-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-4-ium-4-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate (PubChem CID 118214903) has the molecular formula C44H58N2O9+2 and a molecular weight of 758.95 g/mol. Its IUPAC name is 4-O-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-4-ium-4-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-4-ium-4-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate
• PubChem CID: 118214903
• Molecular Formula: C44H58N2O9+2
• Molecular Weight: 758.95 g/mol
• Exact Mass: 758.41
• IUPAC Name: 4-O-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-4-ium-4-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate
• SMILES: COc1ccc(C[C@@H]2c3cc(C)c(C)cc3CC[N@@+]2(C)CCCOC(=O)/C=C\C(=O)OCCC[N+]2(Cc3ccc4c(c3)OCCO4)CCOCC2)cc1OC
• InChI: InChI=1S/C44H58N2O9/c1-32-26-36-14-17-45(3,38(37(36)27-33(32)2)28-34-8-10-39(49-4)41(29-34)50-5)15-6-20-54-43(47)12-13-44(48)55-21-7-16-46(18-22-51-23-19-46)31-35-9-11-40-42(30-35)53-25-24-52-40/h8-13,26-27,29-30,38H,6-7,14-25,28,31H2,1-5H3/q+2/b13-12-/t38-,45-/m1/s1
• InChIKey: BYLZKWUUBJRBCI-JKDFRPIOSA-N
• XLogP: 5.85
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.95
LogP ≤ 5	5.85
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': '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-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-4-ium-4-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate?

The IUPAC name of 4-O-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-4-ium-4-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate (CID 118214903) is 4-O-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-4-ium-4-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate.

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

The canonical SMILES for 4-O-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-4-ium-4-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate is COc1ccc(C[C@@H]2c3cc(C)c(C)cc3CC[N@@+]2(C)CCCOC(=O)/C=C\C(=O)OCCC[N+]2(Cc3ccc4c(c3)OCCO4)CCOCC2)cc1OC.

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

The InChIKey is BYLZKWUUBJRBCI-JKDFRPIOSA-N. The full InChI is InChI=1S/C44H58N2O9/c1-32-26-36-14-17-45(3,38(37(36)27-33(32)2)28-34-8-10-39(49-4)41(29-34)50-5)15-6-20-54-43(47)12-13-44(48)55-21-7-16-46(18-22-51-23-19-46)31-35-9-11-40-42(30-35)53-25-24-52-40/h8-13,26-27,29-30,38H,6-7,14-25,28,31H2,1-5H3/q+2/b13-12-/t38-,45-/m1/s1.

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

4-O-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-4-ium-4-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate has a molecular weight of 758.95 g/mol, XLogP of 5.85, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)morpholin-4-ium-4-yl]propyl] 1-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate is sourced from PubChem (CID 118214903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).