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Chemical ID: 5858393

CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])N2CCCCC2)NC(=O)c3ccc(cc3Cl)Cl

Chemical ID:

5858393

Name [?]:

2,4-dichloro-N-[2-methyl-1-[[3-nitro-4-(1-piperidyl)phenyl]methyleneaminocarbamoyl]propyl]-benzamide

SMILES [?]:

CC(C)C(C(=O)NN=Cc1ccc(c(c1)[N+](=O)[O-])N2CCCCC2)NC(=O)c3ccc(cc3Cl)Cl

InChi [?]:

InChI=1/C24H27Cl2N5O4/c1-15(2)22(28-23(32)18-8-7-17(25)13-19(18)26)24(33)29-27-14-16-6-9-20(21(12-16)31(34)35)30-10-4-3-5-11-30/h6-9,12-15,22H,3-5,10-11H2,1-2H3,(H,28,32)(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,3,22,21,23,11,30,29,12,20,24,15,32,9,2,10,31,28,33,13,14,4,26,5,35,34,8,25,7,19,16,27,6,17,18/E:(1,2)(4,5)(10,11)(34,35)/CRV:31.5/rA:35cCCCCCONNCCCCCCCN+OO-NCCCCCNCOCCCCCCClCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;d16;s16;s13;s19;s20;s21;s22;s19s23;s4;s25;d26;s26;s28;d29;s30;d31;d28s32;s33;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇Cl₂N₅O₄
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	7.44244
Area:	749.32
Solvation:	-11.2906
Coulombic:	-57.8017

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	520.408
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	6.43
LogP (Chemaxon):	5.55

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value