Chemical ID: 7156183

CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccnc3)CC[NH+]4CCOCC4)O
Chemical ID:
7156183
Name [?]:
3-hydroxy-4-(4-isopropoxybenzoyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5-(3-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccnc3)CC[NH+]4CCOCC4)O
InChi [?]:
InChI=1/C25H29N3O5/c1-17(2)33-20-7-5-18(6-8-20)23(29)21-22(19-4-3-9-26-16-19)28(25(31)24(21)30)11-10-27-12-14-32-15-13-27/h3-9,16-17,22,30H,10-15H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,21,20,7,9,6,10,22,26,25,28,32,29,31,24,2,8,19,5,13,18,11,14,15,23,27,17,12,33,16,30,4/E:(1,2)(5,6)(7,8)(12,13)(14,15)/rA:33cCCCOCCCCCCCOCCCONCCCCCNCCCN+CCOCCO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s26;s27;s28;s29;s30;s27s31;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H30N3O5+
All Atoms:63
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:-21.7773
Area:682.608
Solvation:-38.8425
Coulombic:-28.0189
Bond Count [?]
All:36
Single:27
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:452.523
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.2
LogP (Chemaxon):-0.49

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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