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Alizarin Violet R

CAT: 0024-sc-291852ASize: 25 gDry Ice: NoHazardous: No
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CAT#:0024-sc-291852ASize:25 g
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CAS Number
6408-63-5

Chemical Information

Benzenesulfonic acid, 2,2'-[(9,10-dihydro-9,10-dioxo-1,5-anthracenediyl)diimino]bis[5-methyl-, sodium salt (1:2)
CAS Number6408-63-5
PubChem CID62604
IUPAC Namedisodium;5-methyl-2-[[5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonate
Molecular FormulaC28H20N2Na2O8S2
Molecular Weight622.6
Topological Polar Surface Area189
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count42
Formal Charge0
Complexity1060
SMILES
CC1=CC(=C(C=C1)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)NC5=C(C=C(C=C5)C)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChI
InChI=1S/C28H22N2O8S2.2Na/c1-15-9-11-19(23(13-15)39(33,34)35)29-21-7-3-5-17-25(21)27(31)18-6-4-8-22(26(18)28(17)32)30-20-12-10-16(2)14-24(20)40(36,37)38;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
InChIKey
FBNCDTLHQPLASV-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of Benzenesulfonic acid, 2,2'-[(9,10-dihydro-9,10-dioxo-1,5-anthracenediyl)diimino]bis[5-methyl-, sodium salt (1:2)
CAS: 6408-63-5
CID: 62604
Formula: C28H20N2Na2O8S2
MW: 622.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight622.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass622.04564651
Monoisotopic Mass622.04564651
Topological Polar Surface Area189 Ų
Heavy Atom Count42
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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