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Chemical ID: 6392080

COc1ccc(cc1NC(=O)CCCCC(=O)Nc2cc(ccc2OC)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

6392080

Name [?]:

N,N'-bis(2-methoxy-5-nitro-phenyl)hexanediamide

SMILES [?]:

COc1ccc(cc1NC(=O)CCCCC(=O)Nc2cc(ccc2OC)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C20H22N4O8/c1-31-17-9-7-13(23(27)28)11-15(17)21-19(25)5-3-4-6-20(26)22-16-12-14(24(29)30)8-10-18(16)32-2/h7-12H,3-6H2,1-2H3,(H,21,25)(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,26,13,14,12,15,5,22,4,23,7,20,6,21,8,19,3,24,10,16,9,18,30,27,11,17,31,32,28,29,2,25/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)(31,32)/gE:(1,2)/CRV:23.5,24.5/rA:32nCOCCCCCCNCOCCCCCONCCCCCCOCN+OO-N+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;s25;s21;d27;s27;s6;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₄O₈
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	1.35223
Area:	699.583
Solvation:	-16.1374
Coulombic:	-75.2248

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	446.411
H-Bond Donors:	2
H-Bond Acceptors:	12
XLogP:	2.09
LogP (Chemaxon):	2.9

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value