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144181-12-4 | 9,10-Anthracenedione, 1-[[3-(diethylamino)-2-hydroxypropyl]amino]-4-[(2-oxiranylmethyl)amino]-, (2E)-2-butenedioate (1:1)
CAS No: 144181-12-4 Catalog No: AG001J2T MDL No:
Product Description
Catalog Number:
AG001J2T
Chemical Name:
9,10-Anthracenedione, 1-[[3-(diethylamino)-2-hydroxypropyl]amino]-4-[(2-oxiranylmethyl)amino]-, (2E)-2-butenedioate (1:1)
CAS Number:
144181-12-4
Molecular Formula:
C28H33N3O8
Molecular Weight:
539.5769
IUPAC Name:
but-2-enedioic acid;1-[[3-(diethylamino)-2-hydroxypropyl]amino]-4-(oxiran-2-ylmethylamino)anthracene-9,10-dione
InChI:
InChI=1S/C24H29N3O4.C4H4O4/c1-3-27(4-2)13-15(28)11-25-19-9-10-20(26-12-16-14-31-16)22-21(19)23(29)17-7-5-6-8-18(17)24(22)30;5-3(6)1-2-4(7)8/h5-10,15-16,25-26,28H,3-4,11-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
BREXYFHGCPUYSM-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C/C(=O)O.CCN(CC(CNc1ccc(c2c1C(=O)c1ccccc1C2=O)NCC1CO1)O)CC
Properties
Complexity:
759
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
539.227g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
539.585g/mol
Monoisotopic Mass:
539.227g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
169A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
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