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C47H47ClN2O3SCAS 134127-48-3755.41 g/mol

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NN+ClSOOO−
AlkeneSulfonic acidTertiary amineVinyl halide

Properties

Molecular formula
C47H47ClN2O3S
Molar mass
755.41 g/mol
Exact mass
754.2996 Da
logP
11.37Crippen estimate
Polar surface area
63.5 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Hazards

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

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Identifiers

CAS number
134127-48-3
SMILES
CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey
LQVQHHTYXSPHSQ-UHFFFAOYSA-M
InChI
InChI=1S/C40H40ClN2.C7H8O3S/c1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-10,12-13,16-25H,11,14-15H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

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Names and synonyms

18 names · show all
  • 1H-Benz[E]indolium, 2-[2-[2-chloro-3-[2-(1,3-dihydro-1,1,3-trimethyl-2H-benz[E]indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-, 4-methylbenzenesulfonate (1:1)
  • 1H-Benz[e]indolium, 2-[2-[2-chloro-3-[(1,3-dihydro-1,1,3-trimethyl-2H-benz[e]indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-, salt with 4-methylbenzenesulfonic acid (1:1)
  • SDB 7047
  • ADS 830A
  • EC 2117
  • S 0094
  • Trump dye
  • KF 1151
  • ST 798
  • PINA-KF 1151
  • Trump IR dye
  • ADS 830AT
  • Adagio
  • IR Dye 23b
  • NK 4680
  • LF NIRD 010
  • NIRD 010
  • C 2886

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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.

p-Toluenesulfonic acid monohydrate6192-52-5Hydrate p-Toluenesulfonic acid104-15-4Free acid Sodium p-toluenesulfonate657-84-1Salt Pyridinium p-toluenesulfonate24057-28-1Salt Collidinium P-toluenesulfonate59229-09-3Salt Ferric p-toluenesulfonate77214-82-5Salt O-Benzylglycine toluene-p-sulphonate1738-76-7Salt L-Alanine benzyl ester tosylate42854-62-6Salt Valine benzyl ester 4-toluenesulfonate16652-76-9Salt 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate2491-17-0Salt 1-Cyclohexyl-3-(2-morpholinoethyl)carbodiimide metho-p-toluenesulfonate4641-47-8Salt L-Aspartic acid dibenzyl ester tosylate2886-33-1Salt

Similar compounds

3-Butyl-2-(2-[3-[2-(3-butyl-1,1-dimethyl-1,3-dihydrobenzo[E]indol-2-ylidene)ethylidene]-2-chloro-cyclohex-1-enyl]vinyl)-1,1-dimethyl-1H-benzo[E]indolium hexafluorophosphate885691-99-651 % similar Indocyanine green3599-32-440 % similar Basic red 126320-14-531 % similar Cy5146368-11-831 % similar Cy7943298-08-631 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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