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Chemical ID: 7022310

CCN(CC)C(CCCCNC(=O)c1ccccc1)C(=O)NN=Cc2ccc(cc2)[N+](=O)[O-]

Chemical ID:

7022310

Name [?]:

N-[5-diethylamino-5-[(4-nitrophenyl)methyleneaminocarbamoyl]pentyl]benzamide

SMILES [?]:

CCN(CC)C(CCCCNC(=O)c1ccccc1)C(=O)NN=Cc2ccc(cc2)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H31N5O4/c1-3-28(4-2)22(12-8-9-17-25-23(30)20-10-6-5-7-11-20)24(31)27-26-18-19-13-15-21(16-14-19)29(32)33/h5-7,10-11,13-16,18,22H,3-4,8-9,12,17H2,1-2H3,(H,25,30)(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,17,16,18,8,9,15,19,7,26,30,27,29,10,24,25,14,28,6,12,20,11,23,22,3,31,13,21,32,33/E:(1,2)(3,4)(6,7)(10,11)(13,14)(15,16)(32,33)/CRV:29.5/rA:33cCCNCCCCCCCNCOCCCCCCCONNCCCCCCCN+OO-/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s6;d20;s20;s22;w23;s24;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₁N₅O₄
All Atoms:	64
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	8.44045
Area:	758.036
Solvation:	-10.5105
Coulombic:	-58.6253

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	15
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	453.534
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	4.81
LogP (Chemaxon):	3.88

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