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Chemical ID: 5657120
Chemical ID:
5657120
Name [?]:
(4-benzyloxy-3-methyl-phenyl)-[1-(2-diethylammonioethyl)-2-(4-ethylphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
CCc1ccc(cc1)C2C(=C(c3ccc(c(c3)C)OCc4ccccc4)[O-])C(=O)C(=O)N2CC[NH+](CC)CC
InChi [?]:
InChI=1/C33H38N2O4/c1-5-24-13-15-26(16-14-24)30-29(32(37)33(38)35(30)20-19-34(6-2)7-3)31(36)27-17-18-28(23(4)21-27)39-22-25-11-9-8-10-12-25/h8-18,21,30,36H,5-7,19-20,22H2,1-4H3
InChi Info:
AuxInfo=1/1/N:1,37,39,18,2,36,38,24,23,25,22,26,4,8,5,7,13,14,34,33,17,20,16,3,21,6,12,15,10,9,11,28,30,35,32,27,29,31,19/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)/rA:39cCCCCCCCCCCCCCCCCCCOCCCCCCCO-COCONCCN+CCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;w10;s11;s12;d13;s14;d15;d12s16;s16;s15;s19;s20;s21;d22;s23;d24;d21s25;s11;s10;d28;s28;d30;s9s30;s32;s33;s34;s35;s36;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H38N2O4 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -35.9274 |
Area: | 811.114 |
Solvation: | -56.2053 |
Coulombic: | -13.3139 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 526.666 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.01 |
LogP (Chemaxon): | 2.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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