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NSC111934 acetic acid;,2,6-diamino-N-[6-[6-(2,,6-diaminohexanoylamino)

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摘 要:NSC111934 acetic acid;,2,6-diamino-N-[6-[6-(2,,6-diaminohexanoylamino)hexylamino]hexyl]hexanamide,Canonical SMILES: CC(=O)O.C(CCCNC(=O)C(CCCCN)N)CCNCCCCCCNC(=O)C(CCCCN)N,InChI: InChI=1/C24H53N7O2.C2H4O2/c25-15-7-5-13-21(27)23(32)30-19-11-3-1-9-17-,29
[Synonyms]
NSC111934
[Structure]
NSC111934 acetic acid;,2,6-diamino-N-[6-[6-(2,,6-diaminohexanoylamino)

[ Properties Computed from Structure]
Molecular Weight531.77528 [g/mol]
Molecular FormulaC26H57N7O4
H-Bond Donor8
H-Bond Acceptor9
Rotatable Bond Count24
Tautomer Count3
Exact Mass531.447203
MonoIsotopic Mass531.447203
Topological Polar Surface Area212
Heavy Atom Count37
Formal Charge0
Complexity457
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count2
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count2

[ Descriptors Computed from Structure]
IUPAC Name: acetic acid;
2,6-diamino-N-[6-[6-(2,
6-diaminohexanoylamino)hexylamino]hexyl]hexanamide
Canonical SMILES: CC(=O)O.C(CCCNC(=O)C(CCCCN)N)CCNCCCCCCNC(=O)C(CCCCN)N
InChI: InChI=1/C24H53N7O2.C2H4O2/c25-15-7-5-13-21(27)23(32)30-19-11-3-1-9-17-
29-18-10-2-4-12-20-31-24(33)22(28)14-6-8-16-26;1-2(3)4/h21-22,29H,1-20,
25-28H2,(H,30,32)(H,31,33);1H3,(H,3,4)/f/h30-31H;3H

 
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