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Chemical ID: 4949619

CCOC(=O)C(CCc1ccc(cc1)[N+](=O)[O-])(CCc2ccc(cc2)[N+](=O)[O-])C(=O)OCC

Chemical ID:

4949619

Name [?]:

diethyl 2,2-bis[2-(4-nitrophenyl)ethyl]propanedioate

SMILES [?]:

CCOC(=O)C(CCc1ccc(cc1)[N+](=O)[O-])(CCc2ccc(cc2)[N+](=O)[O-])C(=O)OCC

InChi [?]:

InChI=1/C23H26N2O8/c1-3-32-21(26)23(22(27)33-4-2,15-13-17-5-9-19(10-6-17)24(28)29)16-14-18-7-11-20(12-8-18)25(30)31/h5-12H,3-4,13-16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,33,2,32,10,14,21,25,11,13,22,24,8,19,7,18,9,20,12,23,4,29,6,15,26,5,30,16,17,27,28,3,31/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(26,27)(28,29,30,31)(32,33)/CRV:24.5,25.5/rA:33nCCOCOCCCCCCCCCN+OO-CCCCCCCCN+OO-COOCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s6;s18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s6;d29;s29;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₂O₈
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	4.08697
Area:	728.878
Solvation:	-14.135
Coulombic:	-62.448

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	458.461
H-Bond Donors:	0
H-Bond Acceptors:	10
XLogP:	5.68
LogP (Chemaxon):	5.59

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