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Chemical ID: 7137675
Chemical ID:
7137675
Name [?]:
4-[hydroxy-(4-methoxy-3-methyl-phenyl)-methylene]-5-(4-hydroxyphenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]pyrrolidine-2,3-dione
SMILES [?]:
Cc1cc(ccc1OC)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)O)O
InChi [?]:
InChI=1/C25H28N2O6/c1-16-15-18(5-8-20(16)32-2)23(29)21-22(17-3-6-19(28)7-4-17)27(25(31)24(21)30)10-9-26-11-13-33-14-12-26/h3-8,15,22,28-29H,9-14H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,9,27,31,5,28,30,6,19,18,21,25,22,24,3,2,26,4,29,7,11,12,10,16,14,20,13,32,33,17,15,8,23/E:(3,4)(6,7)(11,12)(13,14)/rA:33cCCCCCCCOCCCCNCOCOCCN+CCOCCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;w10;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;s20;s21;s22;s23;s20s24;s12;s26;d27;s28;d29;d26s30;s29;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N2O6+ |
All Atoms: | 62 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -24.7517 |
Area: | 660.944 |
Solvation: | -41.2753 |
Coulombic: | -38.6039 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 453.508 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 1.74 |
LogP (Chemaxon): | 0.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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