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Home > Bromides > 1636180-98-7
1636180-98-7 | tarloxotinib bromide
CAS No: 1636180-98-7 Catalog No: AG01EO8A MDL No:
Product Description
Catalog Number:
AG01EO8A
Chemical Name:
tarloxotinib bromide
CAS Number:
1636180-98-7
Molecular Formula:
C24H24Br2ClN9O3
Molecular Weight:
681.7669
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
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+;
InChI Key:
WAKIMVYUBWMMHJ-FXRZFVDSSA-N
SMILES:
O=C(Nc1ncc2c(c1)c(ncn2)Nc1ccc(c(c1)Br)Cl)/C=C/C[N+](Cc1n(C)cnc1[N+](=O)[O-])(C)C.[Br-]
UNII:
3Y31FJ8K50
Properties
Complexity:
863
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
681.004g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
681.774g/mol
Monoisotopic Mass:
679.006g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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