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Chemical ID: 5656049
Chemical ID:
5656049
Name [?]:
(4-benzyloxy-2-methyl-phenyl)-[1-(3-dimethylammoniopropyl)-4,5-dioxo-2-(p-tolyl)pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
Cc1ccc(cc1)C2C(=C(c3ccc(cc3C)OCc4ccccc4)[O-])C(=O)C(=O)N2CCC[NH+](C)C
InChi [?]:
InChI=1/C31H34N2O4/c1-21-11-13-24(14-12-21)28-27(30(35)31(36)33(28)18-8-17-32(3)4)29(34)26-16-15-25(19-22(26)2)37-20-23-9-6-5-7-10-23/h5-7,9-16,19,28,34H,8,17-18,20H2,1-4H3
InChi Info:
AuxInfo=1/1/N:1,17,36,37,23,22,24,33,21,25,3,7,4,6,13,12,34,32,15,19,2,16,20,5,14,11,9,8,10,27,29,35,31,26,28,30,18/E:(3,4)(6,7)(9,10)(11,12)(13,14)/rA:37cCCCCCCCCCCCCCCCCCOCCCCCCCO-COCONCCCN+CC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;w9;s10;s11;d12;s13;d14;d11s15;s16;s14;s18;s19;s20;d21;s22;d23;d20s24;s10;s9;d27;s27;d29;s8s29;s31;s32;s33;s34;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34N2O4 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -40.3192 |
Area: | 757.907 |
Solvation: | -59.2669 |
Coulombic: | -10.4082 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 498.613 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.26 |
LogP (Chemaxon): | 1.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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