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Chemical ID: 7155696
Chemical ID:
7155696
Name [?]:
2-[4-hydroxy-3-(4-methylbenzoyl)-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethyl-ammonium
SMILES [?]:
Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CC[NH+](C)C)O
InChi [?]:
InChI=1/C22H23N3O5/c1-14-4-6-16(7-5-14)20(26)18-19(15-8-10-17(11-9-15)25(29)30)24(13-12-23(2)3)22(28)21(18)27/h4-11,19,27H,12-13H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,28,29,3,7,4,6,17,21,18,20,26,25,2,16,5,19,10,15,8,11,12,27,14,22,9,30,13,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:25.5/rA:30cCCCCCCCCOCCCONCCCCCCCN+OO-CCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s14;s25;s26;s27;s27;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N3O5+ |
All Atoms: | 54 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -29.0513 |
Area: | 630.97 |
Solvation: | -44.8256 |
Coulombic: | -19.9687 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 410.443 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.26 |
LogP (Chemaxon): | 0.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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