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Chemical ID: 5715267
Chemical ID:
5715267
Name [?]:
[1-(2-dimethylammonioethyl)-2-(4-nitrophenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(p-tolyl)methanolate
SMILES [?]:
Cc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccc(cc3)N(=O)=O)[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/h4-11,19,26H,12-13H2,1-3H3
InChi Info:
AuxInfo=1/1/N:1,19,20,3,7,4,6,22,26,23,25,17,16,2,21,5,24,9,10,8,14,12,18,11,27,30,15,13,28,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:25.5/rA:30cCCCCCCCCCCNCOCOCCN+CCCCCCCCNOOO-/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s18;s10;s21;d22;s23;d24;d21s25;s24;d27;d27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -47.0214 |
Area: | 598.95 |
Solvation: | -61.9951 |
Coulombic: | -13.9696 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 409.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.74 |
LogP (Chemaxon): | -0.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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