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Chemical ID: 4523180

CCOC(=O)C1C(C(C(CC1=NNc2ccc(cc2)[N+](=O)[O-])(C)O)C(=O)OCC)c3ccccc3

Chemical ID:

4523180

Name [?]:

diethyl 4-hydroxy-4-methyl-6-(4-nitrophenyl)aminoimino-2-phenyl-cyclohexane-1,3-dicarboxylate

SMILES [?]:

CCOC(=O)C1C(C(C(CC1=NNc2ccc(cc2)[N+](=O)[O-])(C)O)C(=O)OCC)c3ccccc3

InChi [?]:

InChI=1/C25H29N3O7/c1-4-34-23(29)21-19(27-26-17-11-13-18(14-12-17)28(32)33)15-25(3,31)22(24(30)35-5-2)20(21)16-9-7-6-8-10-16/h6-14,20-22,26,31H,4-5,15H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,29,23,2,28,33,32,34,31,35,15,19,16,18,10,30,14,17,11,7,6,8,4,25,9,13,12,20,5,26,24,21,22,3,27/E:(7,8)(9,10)(11,12)(13,14)(32,33)/CRV:28.5/rA:35cCCOCOCCCCCCNNCCCCCCN+OO-COCOOCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;w11;s12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s9;s9;s8;d25;s25;s27;s28;s7;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉N₃O₇
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	4

ZAP Information [?]

Total:	6.06938
Area:	675.029
Solvation:	-10.8063
Coulombic:	-73.1619

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	483.514
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	4.0
LogP (Chemaxon):	4.29

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