Chemical ID: 5710005

C=CCOc1cccc(c1)C2C(=C(c3ccccc3)[O-])C(=O)C(=O)N2CC[NH+]4CCOCC4
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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