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Chemical ID: 5706112
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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