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Chemical ID: 5707486
Chemical ID:
5707486
Name [?]:
(4-butoxy-3-methyl-phenyl)-[1-(2-dimethylammonioethyl)-2-(4-fluorophenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
CCCCOc1ccc(cc1C)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccc(cc3)F)[O-]
InChi [?]:
InChI=1/C26H31FN2O4/c1-5-6-15-33-21-12-9-19(16-17(21)2)24(30)22-23(18-7-10-20(27)11-8-18)29(14-13-28(3)4)26(32)25(22)31/h7-12,16,23,30H,5-6,13-15H2,1-4H3
InChi Info:
AuxInfo=1/1/N:1,12,24,25,2,3,27,31,8,28,30,7,22,21,4,10,11,26,9,29,6,14,15,13,19,17,32,23,16,33,20,18,5/E:(3,4)(7,8)(10,11)/rA:33cCCCCOCCCCCCCCCCNCOCOCCN+CCCCCCCCFO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s23;s15;s26;d27;s28;d29;d26s30;s29;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31FN2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -41.0792 |
Area: | 669.458 |
Solvation: | -57.8157 |
Coulombic: | -14.6808 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 454.534 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.06 |
LogP (Chemaxon): | 0.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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