Chemical ID: 7173357

CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccnc3)CCC[NH+]4CCOCC4)O
Chemical ID:
7173357
Name [?]:
3-hydroxy-4-(4-isopropoxybenzoyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-5-(3-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccnc3)CCC[NH+]4CCOCC4)O
InChi [?]:
InChI=1/C26H31N3O5/c1-18(2)34-21-8-6-19(7-9-21)24(30)22-23(20-5-3-10-27-17-20)29(26(32)25(22)31)12-4-11-28-13-15-33-16-14-28/h3,5-10,17-18,23,31H,4,11-16H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,21,26,20,7,9,6,10,22,27,25,29,33,30,32,24,2,8,19,5,13,18,11,14,15,23,28,17,12,34,16,31,4/E:(1,2)(6,7)(8,9)(13,14)(15,16)/rA:34cCCCOCCCCCCCOCCCONCCCCCNCCCCN+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;s31;s28s32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H32N3O5+
All Atoms:66
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:-20.8299
Area:693.216
Solvation:-38.1603
Coulombic:-29.5665
Bond Count [?]
All:37
Single:28
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:466.549
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.56
LogP (Chemaxon):-0.87

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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