DEMECARIUM

Search structure
Synonyms:
Status: Approved (1959)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: S01EB04
UNII: ILP8XJ8R5K

Structure
InChI Key RWZVPVOZTJJMNU-UHFFFAOYSA-N
Smile CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1
InChI
InChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H52N4O4+2
Molecular Weight 556.79
AlogP 6.76
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 15.0
Polar Surface Area 59.08
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 40.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 59719
ChEMBL CHEMBL1201229
DrugBank DB00944
DrugCentral 801
FDA SRS ILP8XJ8R5K
Human Metabolome Database HMDB0015079
PubChem 5966
SureChEMBL SCHEMBL61421
ZINC ZINC000003875376
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