C.I.Basic yellow 28

CAT: 0926-FB41355-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-FB41355-01Size:5 g

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CAS Number

54060-92-3

MDL Number

MFCD00071875

Smiles

CC1 (C2=CC=CC=C2[N+] (=C1/C=N/N (C) C3=CC=C (C=C3) OC) C) C.COS (=O) (=O) [O-]

Molecular Formula

C20H24N3O•CH3O4S

Molecular Weight

433.52 g/mol

Controlled

Chemical Information

Basic Yellow 28

a textile dye compound

CAS Number	54060-92-3
PubChem CID	9570625
IUPAC Name	4-methoxy-N-methyl-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline;methyl sulfate
Molecular Formula	C21H27N3O5S
Molecular Weight	433.5
Topological Polar Surface Area	103
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	30
Formal Charge	0
Complexity	594

SMILES

CC1(C2=CC=CC=C2[N+](=C1/C=N/N(C)C3=CC=C(C=C3)OC)C)C.COS(=O)(=O)[O-]

InChI

InChI=1S/C20H24N3O.CH4O4S/c1-20(2)17-8-6-7-9-18(17)22(3)19(20)14-21-23(4)15-10-12-16(24-5)13-11-15;1-5-6(2,3)4/h6-14H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1

InChIKey

SPWPAFQLIZTXFN-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 54060-92-3

CID: 9570625

Formula: C21H27N3O5S

MW: 433.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	433.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	433.16714214
Monoisotopic Mass	433.16714214
Topological Polar Surface Area	103 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	594
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes