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Chemical ID: 7158539
Chemical ID:
7158539
Name [?]:
4-[hydroxy-(4-methoxy-3-methyl-phenyl)-methylene]-5-(4-nitrophenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]pyrrolidine-2,3-dione
SMILES [?]:
Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccc(cc4)[N+](=O)[O-])O
InChi [?]:
InChI=1/C26H29N3O7/c1-17-16-19(6-9-21(17)35-2)24(30)22-23(18-4-7-20(8-5-18)29(33)34)28(26(32)25(22)31)11-3-10-27-12-14-36-15-13-27/h4-9,16,23,30H,3,10-15H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,9,19,28,32,5,29,31,6,20,18,22,26,23,25,3,2,27,4,30,7,11,12,10,16,14,21,13,33,36,17,15,34,35,8,24/E:(4,5)(7,8)(12,13)(14,15)(33,34)/CRV:29.5/rA:36cCCCCCCCOCCCCNCOCOCCCN+CCOCCCCCCCCN+OO-O/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;w10;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;s20;s21;s22;s23;s24;s21s25;s12;s27;d28;s29;d30;d27s31;s30;d33;s33;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30N3O7+ |
All Atoms: | 66 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -29.233 |
Area: | 724.273 |
Solvation: | -47.3399 |
Coulombic: | -33.3768 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 496.532 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 2.28 |
LogP (Chemaxon): | -0.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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