chempirical

Obatoclax mesylate

C21H23N3O4SCAS 803712-79-0413.49 g/mol

Open in Covalent MOL file
NHNHNOSOOOH
AlkeneEtherSecondary amineSulfonic acid

Properties

Molecular formula
C21H23N3O4S
Molar mass
413.49 g/mol
Exact mass
413.1409 Da
logP
1.94Crippen estimate
Polar surface area
103.8 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
2
Double bonds
Z, ZE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
803712-79-0
SMILES
CC1=CC(=C(N1)/C=C\2/C(=C/C(=C/3\C=C4C=CC=CC4=N3)/N2)OC)C.CS(=O)(=O)O
InChIKey
ZVAGBRFUYHSUHA-LZOXOEDVSA-N
InChI
InChI=1S/C20H19N3O.CH4O3S/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17;1-5(2,3)4/h4-11,21,23H,1-3H3;1H3,(H,2,3,4)/b18-17-,19-10-;

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Names and synonyms

1 names
  • Obatoclax mesilate

Work with Obatoclax mesylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Methanesulfonic acid75-75-2Free acid Dihydroergotamine mesylate6190-39-2Salt Doxazosin mesylate77883-43-3Salt Deferoxamine mesylate138-14-7Salt Benztropine mesylate132-17-2Salt Bromocriptine mesylate22260-51-1Salt Tricaine methanesulfonate886-86-2Salt Almitrine bismesylate29608-49-9Salt Gabexate mesilate56974-61-9Salt Imatinib mesylate220127-57-1Salt Pergolide mesylate66104-23-2Salt Phentolamine methanesulfonate65-28-1Salt

Similar compounds

Semaxinib204005-46-932 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook