Chemical ID: 7186452

CCCOc1cccc(c1)C2C(=C(C(=O)N2CC[NH+](CC)CC)O)C(=O)c3ccc(cc3)Cl
Chemical ID:
7186452
Name [?]:
2-[4-(4-chlorobenzoyl)-3-hydroxy-2-oxo-5-(3-propoxyphenyl)-5H-pyrrol-1-yl]ethyl-diethyl-ammonium
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(C(=O)N2CC[NH+](CC)CC)O)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C26H31ClN2O4/c1-4-16-33-21-9-7-8-19(17-21)23-22(24(30)18-10-12-20(27)13-11-18)25(31)26(32)29(23)15-14-28(5-2)6-3/h7-13,17,23,31H,4-6,14-16H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,21,23,2,20,22,7,8,6,28,32,29,31,18,17,3,10,27,9,30,5,12,11,25,13,14,33,19,16,26,24,15,4/E:(2,3)(5,6)(10,11)(12,13)/rA:33cCCCOCCCCCCCCCCONCCN+CCCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s19;s22;s13;s12;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H32ClN2O4+
All Atoms:65
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:-17.4511
Area:716.674
Solvation:-35.3679
Coulombic:-20.9595
Bond Count [?]
All:35
Single:26
Double:9
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:471.996
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:5.22
LogP (Chemaxon):1.36

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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