Chemical ID: 6319017

COc1ccc(cc1NC(=O)CCC(=O)Nc2cc(ccc2OC)[N+](=O)[O-])[N+](=O)[O-]
Chemical ID:
6319017
Name [?]:
N,N'-bis(2-methoxy-5-nitro-phenyl)butanediamide
SMILES [?]:
COc1ccc(cc1NC(=O)CCC(=O)Nc2cc(ccc2OC)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C18H18N4O8/c1-29-15-5-3-11(21(25)26)9-13(15)19-17(23)7-8-18(24)20-14-10-12(22(27)28)4-6-16(14)30-2/h3-6,9-10H,7-8H2,1-2H3,(H,19,23)(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,24,5,20,4,21,12,13,7,18,6,19,8,17,3,22,10,14,9,16,28,25,11,15,29,30,26,27,2,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)(29,30)/gE:(1,2)/CRV:21.5,22.5/rA:30nCOCCCCCCNCOCCCONCCCCCCOCN+OO-N+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;s23;s19;d25;s25;s6;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18N4O8
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:0.284718
Area:646.056
Solvation:-15.8667
Coulombic:-74.5381
Bond Count [?]
All:31
Single:21
Double:10
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:418.358
H-Bond Donors:2
H-Bond Acceptors:12
XLogP:1.37
LogP (Chemaxon):2.11

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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