Chemical ID: 5706112

Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)Br)[O-])OC(C)C
Chemical ID:
5706112
Name [?]:
[2-(4-bromophenyl)-1-(3-dimethylammoniopropyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-isopropoxy-2-methyl-phenyl)-methanolate
SMILES [?]:
Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)Br)[O-])OC(C)C
InChi [?]:
InChI=1/C26H31BrN2O4/c1-16(2)33-20-11-12-21(17(3)15-20)24(30)22-23(18-7-9-19(27)10-8-18)29(26(32)25(22)31)14-6-13-28(4)5/h7-12,15-16,23,30H,6,13-14H2,1-5H3
InChi Info:
AuxInfo=1/1/N:32,33,1,20,21,17,23,27,24,26,5,6,18,16,3,31,2,22,25,4,7,9,10,8,14,12,28,19,11,29,15,13,30/E:(1,2)(4,5)(7,8)(9,10)/rA:33cCCCCCCCCCCNCOCOCCCN+CCCCCCCCBrO-OCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s19;s19;s10;s22;d23;s24;d25;d22s26;s25;s8;s4;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H31BrN2O4
All Atoms:33
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:-39.6167
Area:683.24
Solvation:-56.6977
Coulombic:-10.909
Bond Count [?]
All:35
Single:26
Double:9
Rotors:8
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:515.439
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.8
LogP (Chemaxon):0.58

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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