chempirical

3-(9-((3-Carboxypropyl)(tosyl)carbamoyl)acridin-10-ium-10-yl)propane-1-sulfonate

C28H28N2O8S2CAS 211106-69-3584.66 g/mol

Open in Covalent MOL file
SOONOOHON+SOOO−
AmideCarboxylic acidSulfonamideSulfonic acid

Properties

Molecular formula
C28H28N2O8S2
Molar mass
584.66 g/mol
Exact mass
584.1287 Da
logP
3.22Crippen estimate
Polar surface area
152.8 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
11

Identifiers

CAS number
211106-69-3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CCCC(=O)O)C(=O)C2=C3C=CC=CC3=[N+](C4=CC=CC=C42)CCCS(=O)(=O)[O-]
InChIKey
VYTOBATYLKBDAR-UHFFFAOYSA-N
InChI
InChI=1S/C28H28N2O8S2/c1-20-13-15-21(16-14-20)40(37,38)30(18-6-12-26(31)32)28(33)27-22-8-2-4-10-24(22)29(17-7-19-39(34,35)36)25-11-5-3-9-23(25)27/h2-5,8-11,13-16H,6-7,12,17-19H2,1H3,(H-,31,32,34,35,36)

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Names and synonyms

1 names
  • 3-[9-(((3-(Carboxypropyl)[4-methxylphenyl]sulfonyl)amine)carboxyl]-10-acridiniumyl)-1-propanesulfonate inner salt

Work with 3-(9-((3-Carboxypropyl)(tosyl)carbamoyl)acridin-10-ium-10-yl)propane-1-sulfonate

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-(N-Succinimidyloxycarboxypropyl)[4-methxylphenyl]sulfonyl)amine)carboxyl]-10-acridiniumyl)-1-propanesulfonate inner salt (nsp-sa-nhs)199293-83-974 % similar 2',6'-Dimethylcarbonylphenyl-10-sulfopropylacridinium-9-carboxylate 4'-nhs ester194357-64-743 % similar 4-Methylbenzenebutanoic acid4521-22-635 % similar 4-Phthalimidobutyric acid3130-75-433 % similar 1-[(4-Methylphenyl)sulfonyl]-4-piperidinecarboxylic acid147636-36-032 % similar 2-[(4-Methylphenyl)sulfonyl]acetic acid3937-96-032 % similar N-[(4-Methylphenyl)sulfonyl]-L-glutamic acid4816-80-230 % similar

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

Elsewhere

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