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Chemical ID: 5856139

CCN(CC)c1ccc(cc1[N+](=O)[O-])C=NNC(=O)C(C(C)C)NC(=O)c2ccccc2Cl

Chemical ID:

5856139

Name [?]:

2-chloro-N-[1-[(4-diethylamino-3-nitro-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-benzamide

SMILES [?]:

CCN(CC)c1ccc(cc1[N+](=O)[O-])C=NNC(=O)C(C(C)C)NC(=O)c2ccccc2Cl

InChi [?]:

InChI=1/C23H28ClN5O4/c1-5-28(6-2)19-12-11-16(13-20(19)29(32)33)14-25-27-23(31)21(15(3)4)26-22(30)17-9-7-8-10-18(17)24/h7-15,21H,5-6H2,1-4H3,(H,26,30)(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,5,22,23,2,4,29,30,28,31,8,7,10,15,21,9,27,32,6,11,20,25,18,33,16,24,17,3,12,26,19,13,14/E:(1,2)(3,4)(5,6)(32,33)/CRV:29.5/rA:33cCCNCCCCCCCCN+OO-CNNCOCCCCNCOCCCCCCCl/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s11;d12;s12;s9;w15;s16;s17;d18;s18;s20;s21;s21;s20;s24;d25;s25;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈ClN₅O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	6.42222
Area:	695.249
Solvation:	-10.959
Coulombic:	-58.3908

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	473.952
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	5.79
LogP (Chemaxon):	5.0

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