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Chemical ID: 5659532
Chemical ID:
5659532
Name [?]:
[1-(2-diethylammonioethyl)-2-(4-ethoxy-3-methoxy-phenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-methoxy-3-methyl-phenyl)-methanolate
SMILES [?]:
CC[NH+](CC)CCN1C(C(=C(c2ccc(c(c2)C)OC)[O-])C(=O)C1=O)c3ccc(c(c3)OC)OCC
InChi [?]:
InChI=1/C28H36N2O6/c1-7-29(8-2)14-15-30-25(19-10-13-22(36-9-3)23(17-19)35-6)24(27(32)28(30)33)26(31)20-11-12-21(34-5)18(4)16-20/h10-13,16-17,25,31H,7-9,14-15H2,1-6H3
InChi Info:
AuxInfo=1/1/N:1,5,36,18,20,33,2,4,35,27,13,14,28,6,7,17,31,16,26,12,15,29,30,10,9,11,22,24,3,8,21,23,25,19,32,34/E:(1,2)(7,8)/rA:36cCCN+CCCCNCCCCCCCCCCOCO-COCOCCCCCCOCOCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s15;s19;s11;s10;d22;s8s22;d24;s9;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -39.6723 |
Area: | 699.701 |
Solvation: | -57.1648 |
Coulombic: | -25.3954 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 496.595 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.38 |
LogP (Chemaxon): | -0.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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