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Chemical ID: 7155773
Chemical ID:
7155773
Name [?]:
3-[4-hydroxy-3-(4-methylbenzoyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCC[NH+](C)C)O
InChi [?]:
InChI=1/C23H25N3O5/c1-15-8-10-16(11-9-15)21(27)19-20(17-6-4-7-18(14-17)26(30)31)25(23(29)22(19)28)13-5-12-24(2)3/h4,6-11,14,20,28H,5,12-13H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,29,30,18,26,17,19,3,7,4,6,27,25,21,2,5,16,20,10,15,8,11,12,28,14,22,9,31,13,23,24/E:(2,3)(8,9)(10,11)(30,31)/CRV:26.5/rA:31cCCCCCCCCOCCCONCCCCCCCN+OO-CCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s14;s25;s26;s27;s28;s28;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N3O5+ |
All Atoms: | 57 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -27.8506 |
Area: | 644.588 |
Solvation: | -43.9652 |
Coulombic: | -21.439 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 424.47 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.62 |
LogP (Chemaxon): | -0.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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