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Chemical ID: 7137428
Chemical ID:
7137428
Name [?]:
3-[3-hydroxy-4-(4-methoxy-3-methyl-benzoyl)-2-oxo-5-(3-pyridyl)-5H-pyrrol-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3cccnc3)CCC[NH+](C)C)O
InChi [?]:
InChI=1/C23H27N3O4/c1-15-13-16(8-9-18(15)30-4)21(27)19-20(17-7-5-10-24-14-17)26(23(29)22(19)28)12-6-11-25(2)3/h5,7-10,13-14,20,28H,6,11-12H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,28,29,9,20,25,19,5,6,21,26,24,3,23,2,4,18,7,12,17,10,13,14,22,27,16,11,30,15,8/E:(2,3)/rA:30cCCCCCCCOCCOCCCONCCCCCNCCCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s16;s24;s25;s26;s27;s27;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N3O4+ |
All Atoms: | 58 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.5949 |
Area: | 641.248 |
Solvation: | -37.6261 |
Coulombic: | -22.8514 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 410.486 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.3 |
LogP (Chemaxon): | -1.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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