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Chemical ID: 5660007
Chemical ID:
5660007
Name [?]:
[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-(4-tert-butylphenyl)-pyrrolidin-3-ylidene]-(4-methoxy-3-methyl-phenyl)-methanolate
SMILES [?]:
Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)C(C)(C)C)[O-]
InChi [?]:
InChI=1/C28H36N2O4/c1-18-17-20(11-14-22(18)34-7)25(31)23-24(19-9-12-21(13-10-19)28(2,3)4)30(27(33)26(23)32)16-8-15-29(5)6/h9-14,17,24,31H,8,15-16H2,1-7H3
InChi Info:
AuxInfo=1/1/N:1,31,32,33,22,23,9,19,25,29,5,26,28,6,20,18,3,2,24,4,27,7,11,12,10,16,14,30,21,13,34,17,15,8/E:(2,3,4)(5,6)(9,10)(12,13)/rA:34cCCCCCCCOCCCCNCOCOCCCN+CCCCCCCCCCCCO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;w10;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;s20;s21;s21;s12;s24;d25;s26;d27;d24s28;s27;s30;s30;s30;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -42.3442 |
Area: | 660.338 |
Solvation: | -58.8527 |
Coulombic: | -10.2789 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 464.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.72 |
LogP (Chemaxon): | 0.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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