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Chemical ID: 7160628
Chemical ID:
7160628
Name [?]:
3-[4-(4-bromobenzoyl)-3-hydroxy-2-oxo-5-(3-pyridyl)-5H-pyrrol-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)Br)c3cccnc3
InChi [?]:
InChI=1/C21H22BrN3O3/c1-24(2)11-4-12-25-18(15-5-3-10-23-13-15)17(20(27)21(25)28)19(26)14-6-8-16(22)9-7-14/h3,5-10,13,18,27H,4,11-12H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,25,5,24,17,21,18,20,26,4,6,28,16,23,19,9,8,14,10,11,22,27,2,7,15,13,12/E:(1,2)(6,7)(8,9)/rA:28cCN+CCCCNCCCCOOCOCCCCCCBrCCCCNC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s8;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23BrN3O3+ |
All Atoms: | 51 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.5709 |
Area: | 614.528 |
Solvation: | -35.9341 |
Coulombic: | -16.9332 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 445.33 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.96 |
LogP (Chemaxon): | -1.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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