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

C53H72N2O13+2 — CID 46935633

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

3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 7-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-4-oxoheptanoate (PubChem CID 46935633) has the molecular formula C53H72N2O13+2 and a molecular weight of 945.16 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 7-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-4-oxoheptanoate.

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 7-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-4-oxoheptanoate
• PubChem CID: 46935633
• Molecular Formula: C53H72N2O13+2
• Molecular Weight: 945.16 g/mol
• Exact Mass: 944.50
• IUPAC Name: 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 7-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-4-oxoheptanoate
• SMILES: COc1ccc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)CCC[N+]2(C)CCc3cc(OC)c(OC)cc3C2c2cc(OC)c(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C53H72N2O13/c1-54(24-21-36-30-47(64-9)52(66-11)53(67-12)49(36)40(54)27-34-16-18-41(58-3)42(28-34)59-4)23-14-26-68-48(57)19-17-38(56)15-13-22-55(2)25-20-35-29-43(60-5)44(61-6)33-39(35)50(55)37-31-45(62-7)51(65-10)46(32-37)63-8/h16,18,28-33,40,50H,13-15,17,19-27H2,1-12H3/q+2
• InChIKey: ABPZWAIQXSRCMG-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 135.67 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.16
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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

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 7-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-4-oxoheptanoate (CID 46935633) is 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 7-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-4-oxoheptanoate.

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 7-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-4-oxoheptanoate?

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 7-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-4-oxoheptanoate is COc1ccc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)CCC[N+]2(C)CCc3cc(OC)c(OC)cc3C2c2cc(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 7-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-4-oxoheptanoate?

The InChIKey is ABPZWAIQXSRCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H72N2O13/c1-54(24-21-36-30-47(64-9)52(66-11)53(67-12)49(36)40(54)27-34-16-18-41(58-3)42(28-34)59-4)23-14-26-68-48(57)19-17-38(56)15-13-22-55(2)25-20-35-29-43(60-5)44(61-6)33-39(35)50(55)37-31-45(62-7)51(65-10)46(32-37)63-8/h16,18,28-33,40,50H,13-15,17,19-27H2,1-12H3/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 7-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-4-oxoheptanoate?

3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl 7-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-4-oxoheptanoate has a molecular weight of 945.16 g/mol, XLogP of 7.91, 24 rotatable bonds, 0 hydrogen bond donors, and 13 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 7-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-4-oxoheptanoate is sourced from PubChem (CID 46935633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).