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Chemical ID: 7174729
Chemical ID:
7174729
Name [?]:
3-[2-(3-bromophenyl)-3-[hydroxy-(p-tolyl)methylene]-4,5-dioxo-pyrrolidin-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3cccc(c3)Br)O
InChi [?]:
InChI=1/C23H25BrN2O3/c1-15-8-10-16(11-9-15)21(27)19-20(17-6-4-7-18(24)14-17)26(23(29)22(19)28)13-5-12-25(2)3/h4,6-11,14,20,27H,5,12-13H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,20,21,24,17,23,25,3,7,4,6,18,16,27,2,5,22,26,9,10,8,14,12,28,19,11,29,15,13/E:(2,3)(8,9)(10,11)/rA:29cCCCCCCCCCCNCOCOCCCN+CCCCCCCCBrO/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s19;s19;s10;s22;d23;s24;d25;d22s26;s26;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26BrN2O3+ |
All Atoms: | 55 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.1283 |
Area: | 612.011 |
Solvation: | -36.4286 |
Coulombic: | -13.8566 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 458.368 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.0 |
LogP (Chemaxon): | -0.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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