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Chemical ID: 4540036

CC(=NNC(=O)CCC(=O)NCc1ccccc1)c2ccc(cc2)[N+](=O)[O-]

Chemical ID:

4540036

Name [?]:

N'-benzyl-N-[1-(4-nitrophenyl)ethylideneamino]butanediamide

SMILES [?]:

CC(=NNC(=O)CCC(=O)NCc1ccccc1)c2ccc(cc2)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H20N4O4/c1-14(16-7-9-17(10-8-16)23(26)27)21-22-19(25)12-11-18(24)20-13-15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,24)(H,22,25)

InChi Info:

AuxInfo=1/1/N:1,16,15,17,14,18,20,24,21,23,8,7,12,2,13,19,22,9,5,11,3,4,25,10,6,26,27/E:(3,4)(5,6)(7,8)(9,10)(26,27)/CRV:23.5/rA:27nCCNNCOCCCONCCCCCCCCCCCCCN+OO-/rB:s1;w2;s3;s4;d5;s5;s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;s2;s19;d20;s21;d22;d19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀N₄O₄
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	6.22673
Area:	639.418
Solvation:	-9.75873
Coulombic:	-50.1597

Bond Count [?]

All:	28
Single:	18
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	368.387
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.06
LogP (Chemaxon):	2.05

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value