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Chemical ID: 5667421
Chemical ID:
5667421
Name [?]:
(4-benzyloxy-2-methyl-phenyl)-[1-(3-dimethylammoniopropyl)-2-(4-ethylphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
CCc1ccc(cc1)C2C(=C(c3ccc(cc3C)OCc4ccccc4)[O-])C(=O)C(=O)N2CCC[NH+](C)C
InChi [?]:
InChI=1/C32H36N2O4/c1-5-23-12-14-25(15-13-23)29-28(31(36)32(37)34(29)19-9-18-33(3)4)30(35)27-17-16-26(20-22(27)2)38-21-24-10-7-6-8-11-24/h6-8,10-17,20,29,35H,5,9,18-19,21H2,1-4H3
InChi Info:
AuxInfo=1/1/N:1,18,37,38,2,24,23,25,34,22,26,4,8,5,7,14,13,35,33,16,20,17,3,21,6,15,12,10,9,11,28,30,36,32,27,29,31,19/E:(3,4)(7,8)(10,11)(12,13)(14,15)/rA:38cCCCCCCCCCCCCCCCCCCOCCCCCCCO-COCONCCCN+CC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;w10;s11;s12;d13;s14;d15;d12s16;s17;s15;s19;s20;s21;d22;s23;d24;d21s25;s11;s10;d28;s28;d30;s9s30;s32;s33;s34;s35;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H36N2O4 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -39.7655 |
Area: | 780.91 |
Solvation: | -59.2882 |
Coulombic: | -10.7608 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 512.639 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.73 |
LogP (Chemaxon): | 1.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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