Alcuronium

C₄₄H₅₀N₄O₂+2 — CID 131874127

About Alcuronium

Alcuronium (PubChem CID 131874127) has the molecular formula C₄₄H₅₀N₄O₂+2 and a molecular weight of 666.91 g/mol. Its IUPAC name is (2E)-2-[(1S,11S,13S,14R,17S,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol.

Molecular Properties

• Compound Name: Alcuronium
• PubChem CID: 131874127
• Molecular Formula: C₄₄H₅₀N₄O₂+2
• Molecular Weight: 666.91 g/mol
• Exact Mass: 666.39
• IUPAC Name: (2E)-2-[(1S,11S,13S,14R,17S,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol
• SMILES: C=CC[N@@+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69
• InChI: InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25?,34-26?/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1
• InChIKey: MUQUYTSLDVKIOF-BBMNSBIFSA-N
• XLogP: 5.48
• TPSA: 46.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.91
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Alcuronium?

The IUPAC name of Alcuronium (CID 131874127) is (2E)-2-[(1S,11S,13S,14R,17S,27S,30R,33S,35S,36S,38E)-38-(2-hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol.

What is the SMILES notation for Alcuronium?

The canonical SMILES for Alcuronium is C=CC[N@@+]12CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(CC=C)C/C7=C/CO)c7ccccc7N(C=C([C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69.

What is the InChIKey of Alcuronium?

The InChIKey is MUQUYTSLDVKIOF-BBMNSBIFSA-N. The full InChI is InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25?,34-26?/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1.

What are the key properties of Alcuronium?

Alcuronium has a molecular weight of 666.91 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Alcuronium is sourced from PubChem (CID 131874127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131874127 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 109 — approved-drug record (CC BY-SA 4.0)

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