[1-[5-[2-benzoyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] benzoate diiodide

C67H80I2N2O16 — CID 10329140

About [1-[5-[2-benzoyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] benzoate diiodide

[1-[5-[2-benzoyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] benzoate diiodide (PubChem CID 10329140) has the molecular formula C67H80I2N2O16 and a molecular weight of 1423.18 g/mol. Its IUPAC name is [1-[5-[2-benzoyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] benzoate diiodide.

Molecular Properties

• Compound Name: [1-[5-[2-benzoyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] benzoate diiodide
• PubChem CID: 10329140
• Molecular Formula: C67H80I2N2O16
• Molecular Weight: 1423.18 g/mol
• Exact Mass: 1422.36
• IUPAC Name: [1-[5-[2-benzoyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] benzoate diiodide
• SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CC(OC(=O)c2ccccc2)C(=O)OCCCCCOC(=O)C(C[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)OC(=O)c2ccccc2)cc1OC.[I-].[I-]
• InChI: InChI=1S/C67H80N2O16.2HI/c1-68(30-28-48-38-58(78-7)60(80-9)40-50(48)52(68)34-44-24-26-54(74-3)56(36-44)76-5)42-62(84-64(70)46-20-14-11-15-21-46)66(72)82-32-18-13-19-33-83-67(73)63(85-65(71)47-22-16-12-17-23-47)43-69(2)31-29-49-39-59(79-8)61(81-10)41-51(49)53(69)35-45-25-27-55(75-4)57(37-45)77-6;;/h11-12,14-17,20-27,36-41,52-53,62-63H,13,18-19,28-35,42-43H2,1-10H3;2*1H/q+2;;/p-2
• InChIKey: CRNZOEKIHZMQHA-UHFFFAOYSA-L
• XLogP: 3.74
• TPSA: 179.04 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1423.18
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[5-[2-benzoyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] benzoate diiodide?

The IUPAC name of [1-[5-[2-benzoyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] benzoate diiodide (CID 10329140) is [1-[5-[2-benzoyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] benzoate diiodide.

What is the SMILES notation for [1-[5-[2-benzoyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] benzoate diiodide?

The canonical SMILES for [1-[5-[2-benzoyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] benzoate diiodide is COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CC(OC(=O)c2ccccc2)C(=O)OCCCCCOC(=O)C(C[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)OC(=O)c2ccccc2)cc1OC.[I-].[I-].

What is the InChIKey of [1-[5-[2-benzoyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] benzoate diiodide?

The InChIKey is CRNZOEKIHZMQHA-UHFFFAOYSA-L. The full InChI is InChI=1S/C67H80N2O16.2HI/c1-68(30-28-48-38-58(78-7)60(80-9)40-50(48)52(68)34-44-24-26-54(74-3)56(36-44)76-5)42-62(84-64(70)46-20-14-11-15-21-46)66(72)82-32-18-13-19-33-83-67(73)63(85-65(71)47-22-16-12-17-23-47)43-69(2)31-29-49-39-59(79-8)61(81-10)41-51(49)53(69)35-45-25-27-55(75-4)57(37-45)77-6;;/h11-12,14-17,20-27,36-41,52-53,62-63H,13,18-19,28-35,42-43H2,1-10H3;2*1H/q+2;;/p-2.

What are the key properties of [1-[5-[2-benzoyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] benzoate diiodide?

[1-[5-[2-benzoyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] benzoate diiodide has a molecular weight of 1423.18 g/mol, XLogP of 3.74, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[2-benzoyloxy-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyl]oxypentoxy]-3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]-1-oxopropan-2-yl] benzoate diiodide is sourced from PubChem (CID 10329140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).