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Basic Yellow 40

CAT: 0572-TRC-B127628-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B127628-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
29556-33-0
Hazard Statement
No Data Available
Smiles
[Cl-].CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3[n+](C)c4ccccc4n3C
Molecular Formula
C22 H24 N3 O2 . Cl
Molecular Weight
397.898
InChI
InChI=1S/C22H24N3O2.ClH/c1-5-25(6-2)16-12-11-15-13-17(22(26)27-20(15)14-16)21-23(3)18-9-7-8-10-19(18)24(21)4;/h7-14H,5-6H2,1-4H3;1H/q+1;/p-1
Additionnal Information
IUPAC name: 7-(diethylamino)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)chromen-2-one;chloride
Shipping Conditions
Room Temperature

Chemical Information

1H-Benzimidazolium, 2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-1,3-dimethyl-, chloride (1:1)

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CAS Number29556-33-0
PubChem CID169053
IUPAC Name7-(diethylamino)-3-(1,3-dimethylbenzimidazol-3-ium-2-yl)chromen-2-one chloride
Molecular FormulaC22H24ClN3O2
Molecular Weight397.9
Topological Polar Surface Area38.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity570
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=[N+](C4=CC=CC=C4N3C)C.[Cl-]
InChI
InChI=1S/C22H24N3O2.ClH/c1-5-25(6-2)16-12-11-15-13-17(22(26)27-20(15)14-16)21-23(3)18-9-7-8-10-19(18)24(21)4;/h7-14H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKey
LCVNGSHJQQOSDB-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of 1H-Benzimidazolium, 2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-1,3-dimethyl-, chloride (1:1)
CAS: 29556-33-0
CID: 169053
Formula: C22H24ClN3O2
MW: 397.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass397.1557047
Monoisotopic Mass397.1557047
Topological Polar Surface Area38.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity570
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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