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Isosulfan Blue Impurity 5

CAT: 1299-RM-I232005-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I232005-01Size:10 mg
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CAS Number
2828260-22-4
Synonyms
2- (4- (diethylamino) benzoyl) benzene-1,4-disulfonic acid
Molecular Formula
C17H19NO7S2
Molecular Weight
413.46
Target Alternative Name
Isosulfan Blue
Product Name Synonym
2- (4- (diethylamino) benzoyl) benzene-1,4-disulfonic acid

Chemical Information

2-(4-(Diethylamino)benzoyl)benzene-1,4-disulfonic Acid
CAS Number2828260-22-4
PubChem CID169437445
IUPAC Name2-[4-(diethylamino)benzoyl]benzene-1,4-disulfonic acid
Molecular FormulaC17H19NO7S2
Molecular Weight413.5
XLogP1.6
Topological Polar Surface Area146
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count27
Formal Charge0
Complexity711
SMILES
CCN(CC)C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C17H19NO7S2/c1-3-18(4-2)13-7-5-12(6-8-13)17(19)15-11-14(26(20,21)22)9-10-16(15)27(23,24)25/h5-11H,3-4H2,1-2H3,(H,20,21,22)(H,23,24,25)
InChIKey
SGTNCWCGEMJAEB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-(Diethylamino)benzoyl)benzene-1,4-disulfonic Acid
CAS: 2828260-22-4
CID: 169437445
Formula: C17H19NO7S2
MW: 413.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.5
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass413.06029429
Monoisotopic Mass413.06029429
Topological Polar Surface Area146 Ų
Heavy Atom Count27
Formal Charge0
Complexity711
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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