Mivacurium

C₅₈H₈₀N₂O₁₄+2 — CID 5281042

About Mivacurium

Mivacurium (PubChem CID 5281042) has the molecular formula C₅₈H₈₀N₂O₁₄+2 and a molecular weight of 1029.28 g/mol. Its IUPAC name is bis[3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-oct-4-enedioate.

Molecular Properties

• Compound Name: Mivacurium
• PubChem CID: 5281042
• Molecular Formula: C₅₈H₈₀N₂O₁₄+2
• Molecular Weight: 1029.28 g/mol
• Exact Mass: 1028.56
• IUPAC Name: bis[3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-oct-4-enedioate
• SMILES: COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2
• InChI: InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1
• InChIKey: ILVYCEVXHALBSC-OTBYEXOQSA-N
• XLogP: 9.03
• TPSA: 144.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.28
LogP ≤ 5	9.03
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Mivacurium?

The IUPAC name of Mivacurium (CID 5281042) is bis[3-[(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-oct-4-enedioate.

What is the SMILES notation for Mivacurium?

The canonical SMILES for Mivacurium is COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2.

What is the InChIKey of Mivacurium?

The InChIKey is ILVYCEVXHALBSC-OTBYEXOQSA-N. The full InChI is InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1.

What are the key properties of Mivacurium?

Mivacurium has a molecular weight of 1029.28 g/mol, XLogP of 9.03, 28 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Mivacurium is sourced from PubChem (CID 5281042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5281042 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1822 — approved-drug record (CC BY-SA 4.0)

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