3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 4-oxo-7-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]hept-2-ynoate

C55H72N2O14+2 — CID 46935736

About 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 4-oxo-7-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]hept-2-ynoate

3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 4-oxo-7-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]hept-2-ynoate (PubChem CID 46935736) has the molecular formula C55H72N2O14+2 and a molecular weight of 985.18 g/mol. Its IUPAC name is 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 4-oxo-7-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]hept-2-ynoate.

Molecular Properties

• Compound Name: 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 4-oxo-7-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]hept-2-ynoate
• PubChem CID: 46935736
• Molecular Formula: C55H72N2O14+2
• Molecular Weight: 985.18 g/mol
• Exact Mass: 984.50
• IUPAC Name: 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 4-oxo-7-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]hept-2-ynoate
• SMILES: COc1ccc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)C#CC(=O)CCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C55H72N2O14/c1-56(25-21-38-34-47(65-8)53(68-11)55(70-13)50(38)41(56)29-36-31-44(62-5)51(66-9)45(32-36)63-6)23-14-16-39(58)18-20-48(59)71-27-15-24-57(2)26-22-37-33-46(64-7)52(67-10)54(69-12)49(37)40(57)28-35-17-19-42(60-3)43(30-35)61-4/h17,19,30-34,40-41H,14-16,21-29H2,1-13H3/q+2
• InChIKey: NRKVJRRARHVYPY-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 144.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.18
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 4-oxo-7-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]hept-2-ynoate?

The IUPAC name of 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 4-oxo-7-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]hept-2-ynoate (CID 46935736) is 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 4-oxo-7-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]hept-2-ynoate.

What is the SMILES notation for 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 4-oxo-7-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]hept-2-ynoate?

The canonical SMILES for 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 4-oxo-7-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]hept-2-ynoate is COc1ccc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)C#CC(=O)CCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc1OC.

What is the InChIKey of 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 4-oxo-7-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]hept-2-ynoate?

The InChIKey is NRKVJRRARHVYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H72N2O14/c1-56(25-21-38-34-47(65-8)53(68-11)55(70-13)50(38)41(56)29-36-31-44(62-5)51(66-9)45(32-36)63-6)23-14-16-39(58)18-20-48(59)71-27-15-24-57(2)26-22-37-33-46(64-7)52(67-10)54(69-12)49(37)40(57)28-35-17-19-42(60-3)43(30-35)61-4/h17,19,30-34,40-41H,14-16,21-29H2,1-13H3/q+2.

What are the key properties of 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 4-oxo-7-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]hept-2-ynoate?

3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 4-oxo-7-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]hept-2-ynoate has a molecular weight of 985.18 g/mol, XLogP of 7.34, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 4-oxo-7-[6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]hept-2-ynoate is sourced from PubChem (CID 46935736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).