chempirical

3-[9-(((3-(N-Succinimidyloxycarboxypropyl)[4-methxylphenyl]sulfonyl)amine)carboxyl]-10-acridiniumyl)-1-propanesulfonate inner salt (nsp-sa-nhs)

C32H31N3O10S2CAS 199293-83-9681.73 g/mol

Open in Covalent MOL file
SOONOONOOON+SOOO−
AmideLactamSulfonamideSulfonic acid

Properties

Molecular formula
C32H31N3O10S2
Molar mass
681.73 g/mol
Exact mass
681.1451 Da
logP
2.74Crippen estimate
Polar surface area
179.2 Ų
H-bond donors / acceptors
0 / 10
Rotatable bonds
12

Identifiers

CAS number
199293-83-9
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CCCC(=O)ON2C(=O)CCC2=O)C(=O)C3=C4C=CC=CC4=[N+](C5=CC=CC=C53)CCCS(=O)(=O)[O-]
InChIKey
KQFCNGKUXYNDPF-UHFFFAOYSA-N
InChI
InChI=1S/C32H31N3O10S2/c1-22-13-15-23(16-14-22)47(43,44)34(20-6-12-30(38)45-35-28(36)17-18-29(35)37)32(39)31-24-8-2-4-10-26(24)33(19-7-21-46(40,41)42)27-11-5-3-9-25(27)31/h2-5,8-11,13-16H,6-7,12,17-21H2,1H3

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Names and synonyms

1 names
  • Nsp-SA-nhs

Work with 3-[9-(((3-(N-Succinimidyloxycarboxypropyl)[4-methxylphenyl]sulfonyl)amine)carboxyl]-10-acridiniumyl)-1-propanesulfonate inner salt (nsp-sa-nhs)

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

Similar compounds

3-(9-((3-Carboxypropyl)(tosyl)carbamoyl)acridin-10-ium-10-yl)propane-1-sulfonate211106-69-374 % similar 2',6'-Dimethylcarbonylphenyl-10-sulfopropylacridinium-9-carboxylate 4'-nhs ester194357-64-752 % similar 6'-Dimethyl-4'-(N-succinimidyloxycarbonyl)phenyl-10-methyl-acridinium-9-carboxylate methosulfate (dmae-nhs)115853-74-232 % similar

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

Elsewhere

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