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Chemical ID: 5651107
Chemical ID:
5651107
Name [?]:
[1-(3-dimethylammoniopropyl)-2-(4-ethoxy-3-methoxy-phenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-isobutoxy-2-methyl-phenyl)-methanolate
SMILES [?]:
CCOc1ccc(cc1OC)C2C(=C(c3ccc(cc3C)OCC(C)C)[O-])C(=O)C(=O)N2CCC[NH+](C)C
InChi [?]:
InChI=1/C30H40N2O6/c1-8-37-24-13-10-21(17-25(24)36-7)27-26(29(34)30(35)32(27)15-9-14-31(5)6)28(33)23-12-11-22(16-20(23)4)38-18-19(2)3/h10-13,16-17,19,27,33H,8-9,14-15,18H2,1-7H3
InChi Info:
AuxInfo=1/1/N:1,25,26,21,37,38,11,2,34,6,17,16,5,35,33,19,8,23,24,20,7,18,15,4,9,13,12,14,28,30,36,32,27,29,31,10,3,22/E:(2,3)(5,6)/rA:38cCCOCCCCCCOCCCCCCCCCCCOCCCCO-COCONCCCN+CC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;w13;s14;s15;d16;s17;d18;d15s19;s20;s18;s22;s23;s24;s24;s14;s13;d28;s28;d30;s12s30;s32;s33;s34;s35;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O6 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -42.0981 |
Area: | 775.417 |
Solvation: | -61.4835 |
Coulombic: | -23.7446 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 524.648 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.18 |
LogP (Chemaxon): | 0.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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