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1,5-Dimethyl-3-((2-methyl-1H-indol-3-yl)azo)-2-phenyl-1H-pyrazolium acetate

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Name

1,5-Dimethyl-3-((2-methyl-1H-indol-3-yl)azo)-2-phenyl-1H-pyrazolium acetate

EINECS 302-947-8
CAS No. 94135-76-9 Density N/A
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C22H23N5O2 Boiling Point N/A
Molecular Weight 391.4662 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 94135-76-9 (1,5-dimethyl-3-[(2-methyl-1H-indol-3-yl)azo]-2-phenyl-1H-pyrazolium acetate) Hazard Symbols N/A
Synonyms

1,5-dimethyl-3-[(2-methyl-1H-indol-3-yl)azo]-2-phenyl-1H-pyrazolium acetate

 

1,5-Dimethyl-3-((2-methyl-1H-indol-3-yl)azo)-2-phenyl-1H-pyrazolium acetate Specification

The CAS registry number of 1,5-Dimethyl-3-((2-methyl-1H-indol-3-yl)azo)-2-phenyl-1H-pyrazolium acetate is 94135-76-9. Its EINECS registry number is 302-947-8. This chemical's molecular formula is C22H23N5O2 and molecular weight is 389.45032. Its IUPAC name is called 1,5-dimethyl-N-[(E)-(2-methylindol-3-ylidene)amino]-2-phenylpyrazol-2-ium-3-amine acetate.

Physical properties of 1,5-Dimethyl-3-((2-methyl-1H-indol-3-yl)azo)-2-phenyl-1H-pyrazolium acetate: (1)H-Bond Donor: 1; (2)H-Bond Acceptor: 4; (3)Rotatable Bond Count: 3; (4)Tautomer Count: 12; (5)Exact Mass: 389.185175; (6)MonoIsotopic Mass: 389.185175; (7)Topological Polar Surface Area: 85.7; (8)Heavy Atom Count: 29; (9)Formal Charge: 0; (10)Complexity: 562; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 1; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 2.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=[N+](N1C)C2=CC=CC=C2)NN=C3C(=NC4=CC=CC=C43)C.CC(=O)[O-]
(2)Isomeric SMILES: CC1=CC(=[N+](N1C)C2=CC=CC=C2)N/N=C\3/C(=NC4=CC=CC=C43)C.CC(=O)[O-]
(3)InChI: InChI=1S/C20H19N5.C2H4O2/c1-14-13-19(25(24(14)3)16-9-5-4-6-10-16)22-23-20-15(2)21-18-12-8-7-11-17(18)20;1-2(3)4/h4-13H,1-3H3;1H3,(H,3,4)/b23-20-
(4)InChIKey: DNODDYNSRTZLSZ-QTXBERLJSA-N

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