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147056-64-2 | 1H-Imidazole-2-carboxamide, 4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-N-[2-[[[2-(dimethylamino)ethyl]amino]carbonyl]-1-methyl-1H-imidazol-4-yl]-1-methyl-
CAS No: 147056-64-2 Catalog No: AG001EJY MDL No:
Product Description
Catalog Number:
AG001EJY
Chemical Name:
1H-Imidazole-2-carboxamide, 4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-N-[2-[[[2-(dimethylamino)ethyl]amino]carbonyl]-1-methyl-1H-imidazol-4-yl]-1-methyl-
CAS Number:
147056-64-2
Molecular Formula:
C25H33Cl2N9O3
Molecular Weight:
578.4940
IUPAC Name:
4-[[4-[bis(2-chloroethyl)amino]benzoyl]amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
InChI:
InChI=1S/C25H33Cl2N9O3/c1-33(2)14-11-28-24(38)21-29-20(16-34(21)3)32-25(39)22-30-19(15-35(22)4)31-23(37)17-5-7-18(8-6-17)36(12-9-26)13-10-27/h5-8,15-16H,9-14H2,1-4H3,(H,28,38)(H,31,37)(H,32,39)
InChI Key:
DKABPCCFZSSDAH-UHFFFAOYSA-N
SMILES:
ClCCN(c1ccc(cc1)C(=O)Nc1cn(c(n1)C(=O)Nc1cn(c(n1)C(=O)NCCN(C)C)C)C)CCCl
Properties
Complexity:
810
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
577.208g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
578.499g/mol
Monoisotopic Mass:
577.208g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
129A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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