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Chemical ID: 7155975
Chemical ID:
7155975
Name [?]:
3-[4-hydroxy-3-(4-methoxy-3-methyl-benzoyl)-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCC[NH+](C)C)O
InChi [?]:
InChI=1/C24H27N3O6/c1-15-14-17(8-11-19(15)33-4)22(28)20-21(16-6-9-18(10-7-16)27(31)32)26(24(30)23(20)29)13-5-12-25(2)3/h6-11,14,21,29H,5,12-13H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,31,32,9,28,19,23,5,20,22,6,29,27,3,2,18,4,21,7,12,17,10,13,14,30,16,24,11,33,15,25,26,8/E:(2,3)(6,7)(9,10)(31,32)/CRV:27.5/rA:33cCCCCCCCOCCOCCCONCCCCCCCN+OO-CCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s16;s27;s28;s29;s30;s30;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N3O6+ |
All Atoms: | 61 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -28.4867 |
Area: | 694.022 |
Solvation: | -45.8373 |
Coulombic: | -27.1959 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 454.496 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 3.32 |
LogP (Chemaxon): | -0.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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