Chemical ID: 5667755

CCCCN1C(C(=C(c2ccc(cc2)C)[O-])C(=O)C1=O)c3ccc(cc3)[NH+](C)C
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

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