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Chemical ID: 7157629
Chemical ID:
7157629
Name [?]:
3-[2-(4-ethoxyphenyl)-4-hydroxy-3-(4-methylbenzoyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C25H30N2O4/c1-5-31-20-13-11-18(12-14-20)22-21(23(28)19-9-7-17(2)8-10-19)24(29)25(30)27(22)16-6-15-26(3)4/h7-14,22,29H,5-6,15-16H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,31,20,21,2,17,27,29,26,30,6,8,5,9,18,16,28,7,25,4,11,10,23,12,13,19,15,24,22,14,3/E:(3,4)(7,8)(9,10)(11,12)(13,14)/rA:31cCCOCCCCCCCCCCONCCCN+CCOCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s19;s19;s12;s11;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H31N2O4+ |
All Atoms: | 62 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.0642 |
Area: | 658.172 |
Solvation: | -36.5185 |
Coulombic: | -20.9429 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 423.525 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.18 |
LogP (Chemaxon): | -0.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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