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

C54H72N2O14+2 — CID 75243604

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

4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate (PubChem CID 75243604) has the molecular formula C54H72N2O14+2 and a molecular weight of 973.17 g/mol. Its IUPAC name is 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate
• PubChem CID: 75243604
• Molecular Formula: C54H72N2O14+2
• Molecular Weight: 973.17 g/mol
• Exact Mass: 972.50
• IUPAC Name: 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate
• SMILES: COc1ccc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)C=CC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2cc(OC)c(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C54H72N2O14/c1-55(23-19-37-32-44(61-5)45(62-6)34-39(37)40(55)28-36-30-46(63-7)52(66-10)47(31-36)64-8)21-13-25-69-49(57)17-18-50(58)70-26-14-22-56(2)24-20-38-33-48(65-9)53(67-11)54(68-12)51(38)41(56)27-35-15-16-42(59-3)43(29-35)60-4/h15-18,29-34,40-41H,13-14,19-28H2,1-12H3/q+2
• InChIKey: RIMQVVWSLNHJDS-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 144.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.17
LogP ≤ 5	7.47
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_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate (CID 75243604) is 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate.

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

The canonical SMILES for 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate is COc1ccc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)C=CC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2cc(OC)c(OC)c(OC)c2)cc1OC.

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

The InChIKey is RIMQVVWSLNHJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N2O14/c1-55(23-19-37-32-44(61-5)45(62-6)34-39(37)40(55)28-36-30-46(63-7)52(66-10)47(31-36)64-8)21-13-25-69-49(57)17-18-50(58)70-26-14-22-56(2)24-20-38-33-48(65-9)53(67-11)54(68-12)51(38)41(56)27-35-15-16-42(59-3)43(29-35)60-4/h15-18,29-34,40-41H,13-14,19-28H2,1-12H3/q+2.

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

4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate has a molecular weight of 973.17 g/mol, XLogP of 7.47, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate is sourced from PubChem (CID 75243604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).