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Chemical ID: 5667755
Chemical ID:
5667755
Name [?]:
[1-butyl-2-(4-dimethylammoniophenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(p-tolyl)methanolate
SMILES [?]:
CCCCN1C(C(=C(c2ccc(cc2)C)[O-])C(=O)C1=O)c3ccc(cc3)[NH+](C)C
InChi [?]:
InChI=1/C24H28N2O3/c1-5-6-15-26-21(17-11-13-19(14-12-17)25(3)4)20(23(28)24(26)29)22(27)18-9-7-16(2)8-10-18/h7-14,21,27H,5-6,15H2,1-4H3
InChi Info:
AuxInfo=1/1/N:1,15,28,29,2,3,11,13,10,14,22,26,23,25,4,12,21,9,24,7,6,8,17,19,27,5,16,18,20/E:(3,4)(7,8)(9,10)(11,12)(13,14)/rA:29cCCCCNCCCCCCCCCCO-COCOCCCCCCN+CC/rB:s1;s2;s3;s4;s5;s6;w7;s8;s9;d10;s11;d12;d9s13;s12;s8;s7;d17;s5s17;d19;s6;s21;d22;s23;d24;d21s25;s24;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -39.0091 |
Area: | 591.259 |
Solvation: | -53.7906 |
Coulombic: | -5.92975 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 392.491 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.55 |
LogP (Chemaxon): | 3.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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