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Chemical ID: 7184663
Chemical ID:
7184663
Name [?]:
2-[2-(3-bromophenyl)-4,5-dioxo-3-(4-propoxybenzoyl)-pyrrolidin-1-yl]ethyl-dimethyl-ammonium
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2C(N(C(=O)C2=O)CC[NH+](C)C)c3cccc(c3)Br
InChi [?]:
InChI=1/C24H27BrN2O4/c1-4-14-31-19-10-8-16(9-11-19)22(28)20-21(17-6-5-7-18(25)15-17)27(13-12-26(2)3)24(30)23(20)29/h5-11,15,20-21H,4,12-14H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,23,24,2,27,26,28,7,9,6,10,21,20,3,30,8,25,29,5,13,14,11,18,16,31,22,15,12,19,17,4/E:(2,3)(8,9)(10,11)/rA:31cCCCOCCCCCCCOCCNCOCOCCN+CCCCCCCCBr/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s22;s14;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28BrN2O4+ |
All Atoms: | 59 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -22.6003 |
Area: | 659.295 |
Solvation: | -39.0827 |
Coulombic: | -9.01673 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 488.394 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.35 |
LogP (Chemaxon): | 4.19 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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