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Chemical ID: 5710005
Chemical ID:
5710005
Name [?]:
[2-(3-allyloxyphenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-pyrrolidin-3-ylidene]-phenyl-methanolate
SMILES [?]:
C=CCOc1cccc(c1)C2C(=C(c3ccccc3)[O-])C(=O)C(=O)N2CC[NH+]4CCOCC4
InChi [?]:
InChI=1/C26H28N2O5/c1-2-15-33-21-10-6-9-20(18-21)23-22(24(29)19-7-4-3-5-8-19)25(30)26(31)28(23)12-11-27-13-16-32-17-14-27/h2-10,18,23,29H,1,11-17H2
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,7,15,19,8,6,27,26,29,33,3,30,32,10,14,9,5,12,11,13,21,23,28,25,20,22,24,31,4/E:(4,5)(7,8)(13,14)(16,17)/rA:33cCCCOCCCCCCCCCCCCCCCO-COCONCCN+CCOCC/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s13;s12;d21;s21;d23;s11s23;s25;s26;s27;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28N2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -42.1636 |
Area: | 670.661 |
Solvation: | -58.9301 |
Coulombic: | -17.4665 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 448.511 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.54 |
LogP (Chemaxon): | 0.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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