ALCURONIUM CHLORIDE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 490DW6501Y

Structure
InChI Key CPYGBGOXCJJJGC-GKLGUMFISA-L
Smile C=CC[N@@+]12CC[C@@]34c5ccccc5N5/C=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.[Cl-].[Cl-]
InChI
InChI=1S/C44H50N4O2.2ClH/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;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-;;/m0../s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H50Cl2N4O2
Molecular Weight 737.82
AlogP 5.48
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 46.94
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 50.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 31185
ChEMBL CHEMBL3188339
EPA CompTox DTXSID0045414
FDA SRS 490DW6501Y
PubChem 21158559
SureChEMBL SCHEMBL122972
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