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Chemical ID: 7136728
Chemical ID:
7136728
Name [?]:
3-[2-(3-ethoxy-4-hydroxy-phenyl)-4-hydroxy-3-(4-methoxy-2-methyl-benzoyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
CCOc1cc(ccc1O)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccc(cc3C)OC
InChi [?]:
InChI=1/C26H32N2O6/c1-6-34-21-15-17(8-11-20(21)29)23-22(24(30)19-10-9-18(33-5)14-16(19)2)25(31)26(32)28(23)13-7-12-27(3)4/h8-11,14-15,23,29,31H,6-7,12-13H2,1-5H3/p+1
InChi Info:
AuxInfo=1/1/N:1,32,21,22,34,2,18,7,28,27,8,19,17,30,5,31,6,29,26,9,4,12,11,24,13,14,20,16,10,25,23,15,33,3/E:(3,4)/rA:34cCCOCCCCCCOCCCCONCCCN+CCOCOCCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s20;s13;s12;d24;s24;s26;d27;s28;d29;d26s30;s31;s29;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H33N2O6+ |
All Atoms: | 67 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.3159 |
Area: | 707.293 |
Solvation: | -38.9982 |
Coulombic: | -42.6476 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 469.55 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 3.69 |
LogP (Chemaxon): | -0.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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