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Acid Brown M

CAT: 0024-sc-487249Size: 25 gDry Ice: NoHazardous: No
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CAT#:0024-sc-487249Size:25 g
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CAS Number
5850-16-8

Chemical Information

c.i. acid brown 14, disodium salt

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CAS Number5850-16-8
PubChem CID22110
IUPAC Namedisodium;4-[2-[4,6-dioxo-5-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonate
Molecular FormulaC26H16N4Na2O8S2
Molecular Weight622.5
Topological Polar Surface Area214
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Heavy Atom Count42
Formal Charge0
Complexity1290
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])NN=C3C=CC(=O)C(=NNC4=CC=C(C5=CC=CC=C54)S(=O)(=O)[O-])C3=O.[Na+].[Na+]
InChI
InChI=1S/C26H18N4O8S2.2Na/c31-22-12-9-21(29-27-19-10-13-23(39(33,34)35)17-7-3-1-5-15(17)19)26(32)25(22)30-28-20-11-14-24(40(36,37)38)18-8-4-2-6-16(18)20;;/h1-14,27-28H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
InChIKey
UTIACSXEVKXHPT-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of c.i. acid brown 14, disodium salt
CAS: 5850-16-8
CID: 22110
Formula: C26H16N4Na2O8S2
MW: 622.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight622.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count4
Exact Mass622.02049439
Monoisotopic Mass622.02049439
Topological Polar Surface Area214 Ų
Heavy Atom Count42
Formal Charge0
Complexity1290
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count2
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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