Chemical ID: 7157629

CCOc1ccc(cc1)C2C(=C(C(=O)N2CCC[NH+](C)C)O)C(=O)c3ccc(cc3)C
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

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