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T6862880 structure
T6862880 structure

T6862880

Iupac Name:disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;chloride
CAS No.:37299-86-8
Molecular Weight:566.99
1. Names and Identifiers
1.1 Name
T6862880
1.2 Synonyms

2-(ethylamino)-n-[(3-fluoro-4-methoxyphenyl)methyl]-n,2-dimethylpropanamide AKOS012131356 MCULE-6034421776 MOLPORT-009-589-217 Z1033417992 ZINC58357239

1.3 CAS No.
37299-86-8
1.4 CID
37718
1.5 Molecular Formula
C19H29N3O (isomer)
1.6 Inchi
InChI=1S/C29H30N2O5.ClH.2Na/c1-5-30(6-2)19-10-13-22-25(16-19)36-26-17-20(31(7-3)8-4)11-14-23(26)27(22)21-12-9-18(28(32)33)15-24(21)29(34)35;;;/h9-17H,5-8H2,1-4H3,(H-,32,33,34,35);1H;;/q;;2*+1/p-2
1.7 InChkey
NRZDMKVYRRMFRR-UHFFFAOYSA-L
1.8 Canonical Smiles
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Cl-]
1.9 Isomers Smiles
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Cl-]
2. Safety and Handling
3.1 Safety Statements
Moderately toxic by intravenous route. Mutation data reported. When heated to decomposition it emits toxic fumes of Cl−, NOx, and Na2O. See also CHLORIDES.
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:566.99g/mol
  • Molecular Formula:C19H29N3O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:566.1560383
  • Monoisotopic Mass:566.1560383
  • Complexity:925
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:95.7
  • Heavy Atom Count:39
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:4
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