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Tarloxotinib bromide 25mg

CAT: 0628-A20849-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A20849-25Size:25 mg
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CAS Number
1636180-98-7

Chemical Information

Tarloxotinib Bromide
CAS Number1636180-98-7
PubChem CID51038315
IUPAC Name[(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide
Molecular FormulaC24H24Br2ClN9O3
Molecular Weight681.8
Topological Polar Surface Area143
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity862
SMILES
CN1C=NC(=C1C[N+](C)(C)C/C=C/C(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Cl)Br)[N+](=O)[O-].[Br-]
InChI
InChI=1S/C24H23BrClN9O3.BrH/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15;/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36);1H/b5-4+;
InChIKey
WAKIMVYUBWMMHJ-FXRZFVDSSA-N
Chemical Structure
2D Structure
2D structure of Tarloxotinib Bromide
CAS: 1636180-98-7
CID: 51038315
Formula: C24H24Br2ClN9O3
MW: 681.8
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight681.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass681.00369
Monoisotopic Mass679.00574
Topological Polar Surface Area143 Ų
Heavy Atom Count39
Formal Charge0
Complexity862
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes