2',6'-Dimethylcarbonylphenyl-10-sulfopropylacridinium-9-carboxylate 4'-nhs ester

C₃₀H₂₆N₂O₉SCAS 194357-64-7590.60 g/mol

Open in Covalent MOL file

Amide Ester Lactam Sulfonic acid

Properties

Molecular formula: C₃₀H₂₆N₂O₉S
Molar mass: 590.60 g/mol
Exact mass: 590.1359 Da
logP: 3.27Crippen estimate
Polar surface area: 151.1 Å²
H-bond donors / acceptors: 0 / 9
Rotatable bonds: 8

Identifiers

CAS number

194357-64-7

SMILES

CC1=CC(=CC(=C1OC(=O)C2=C3C=CC=CC3=[N+](C4=CC=CC=C42)CCCS(=O)(=O)[O-])C)C(=O)ON5C(=O)CCC5=O

InChIKey

AAYSIOJYGRABGS-UHFFFAOYSA-N

InChI

InChI=1S/C30H26N2O9S/c1-18-16-20(29(35)41-32-25(33)12-13-26(32)34)17-19(2)28(18)40-30(36)27-21-8-3-5-10-23(21)31(14-7-15-42(37,38)39)24-11-6-4-9-22(24)27/h3-6,8-11,16-17H,7,12-15H2,1-2H3

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Names and synonyms

1 names

Nsp-dmae-nhs

Work with 2',6'-Dimethylcarbonylphenyl-10-sulfopropylacridinium-9-carboxylate 4'-nhs ester

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

6'-Dimethyl-4'-(N-succinimidyloxycarbonyl)phenyl-10-methyl-acridinium-9-carboxylate methosulfate (dmae-nhs)115853-74-265 % similar 3-[9-(((3-(N-Succinimidyloxycarboxypropyl)[4-methxylphenyl]sulfonyl)amine)carboxyl]-10-acridiniumyl)-1-propanesulfonate inner salt (nsp-sa-nhs)199293-83-952 % similar 3-(9-((3-Carboxypropyl)(tosyl)carbamoyl)acridin-10-ium-10-yl)propane-1-sulfonate211106-69-343 % similar M-Maleimidobenzoyl-N-hydroxysuccinimide58626-38-330 % similar

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

Elsewhere

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