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

C54H72N2O14+2 — CID 75243535

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

bis[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate (PubChem CID 75243535) has the molecular formula C54H72N2O14+2 and a molecular weight of 973.17 g/mol. Its IUPAC name is bis[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate.

Molecular Properties

• Compound Name: bis[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate
• PubChem CID: 75243535
• Molecular Formula: C54H72N2O14+2
• Molecular Weight: 973.17 g/mol
• Exact Mass: 972.50
• IUPAC Name: bis[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate
• SMILES: COc1cc2c(cc1OC)C(Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)C=CC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3C1Cc1cc(OC)c(OC)c(OC)c1)CC2
• InChI: InChI=1S/C54H72N2O14/c1-55(21-17-37-31-43(59-3)45(61-5)33-39(37)41(55)25-35-27-47(63-7)53(67-11)48(28-35)64-8)19-13-23-69-51(57)15-16-52(58)70-24-14-20-56(2)22-18-38-32-44(60-4)46(62-6)34-40(38)42(56)26-36-29-49(65-9)54(68-12)50(30-36)66-10/h15-16,27-34,41-42H,13-14,17-26H2,1-12H3/q+2
• InChIKey: OFVYOXZOYILSJD-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 bis[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate?

The IUPAC name of bis[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate (CID 75243535) is bis[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate.

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

The canonical SMILES for bis[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate is COc1cc2c(cc1OC)C(Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)C=CC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3C1Cc1cc(OC)c(OC)c(OC)c1)CC2.

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

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

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

bis[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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 bis[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate is sourced from PubChem (CID 75243535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).