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Chemical ID: 5708111
Chemical ID:
5708111
Name [?]:
(4-ethoxyphenyl)-[1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-2-(4-propoxyphenyl)-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(c3ccc(cc3)OCC)[O-])C(=O)C(=O)N2CCC[NH+]4CCOCC4
InChi [?]:
InChI=1/C29H36N2O6/c1-3-18-37-24-10-6-21(7-11-24)26-25(27(32)22-8-12-23(13-9-22)36-4-2)28(33)29(34)31(26)15-5-14-30-16-19-35-20-17-30/h6-13,26,32H,3-5,14-20H2,1-2H3
InChi Info:
AuxInfo=1/1/N:1,22,2,21,30,7,9,15,19,6,10,16,18,31,29,33,37,3,34,36,8,14,17,5,12,11,13,24,26,32,28,23,25,27,35,20,4/E:(6,7)(8,9)(10,11)(12,13)(16,17)(19,20)/rA:37cCCCOCCCCCCCCCCCCCCCOCCO-COCONCCCN+CCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s13;s12;d24;s24;d26;s11s26;s28;s29;s30;s31;s32;s33;s34;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H36N2O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -41.763 |
Area: | 771.359 |
Solvation: | -61.047 |
Coulombic: | -22.8559 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 508.606 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.4 |
LogP (Chemaxon): | 0.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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