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

C54H72N2O14+2 — CID 46935852

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

bis[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate (PubChem CID 46935852) has the molecular formula C54H72N2O14+2 and a molecular weight of 973.17 g/mol. Its IUPAC name is bis[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate.

Molecular Properties

• Compound Name: bis[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate
• PubChem CID: 46935852
• Molecular Formula: C54H72N2O14+2
• Molecular Weight: 973.17 g/mol
• Exact Mass: 972.50
• IUPAC Name: bis[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate
• SMILES: COc1ccc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)/C=C/C(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C54H72N2O14/c1-55(25-21-37-33-45(63-7)51(65-9)53(67-11)49(37)39(55)29-35-15-17-41(59-3)43(31-35)61-5)23-13-27-69-47(57)19-20-48(58)70-28-14-24-56(2)26-22-38-34-46(64-8)52(66-10)54(68-12)50(38)40(56)30-36-16-18-42(60-4)44(32-36)62-6/h15-20,31-34,39-40H,13-14,21-30H2,1-12H3/q+2/b20-19+
• InChIKey: NDSKPZJEAGBXJR-FMQUCBEESA-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 bis[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate?

The IUPAC name of bis[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate (CID 46935852) is bis[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate.

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

The canonical SMILES for bis[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate is COc1ccc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)/C=C/C(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2ccc(OC)c(OC)c2)cc1OC.

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

The InChIKey is NDSKPZJEAGBXJR-FMQUCBEESA-N. The full InChI is InChI=1S/C54H72N2O14/c1-55(25-21-37-33-45(63-7)51(65-9)53(67-11)49(37)39(55)29-35-15-17-41(59-3)43(31-35)61-5)23-13-27-69-47(57)19-20-48(58)70-28-14-24-56(2)26-22-38-34-46(64-8)52(66-10)54(68-12)50(38)40(56)30-36-16-18-42(60-4)44(32-36)62-6/h15-20,31-34,39-40H,13-14,21-30H2,1-12H3/q+2/b20-19+.

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

bis[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-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 bis[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate is sourced from PubChem (CID 46935852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).