Chemical ID: 5685092

Cc1ccc(cc1)C2C(=C(c3ccc(c(c3)OC)OC)[O-])C(=O)C(=O)N2CC[NH+]4CCOCC4
Chemical ID:
5685092
Name [?]:
(3,4-dimethoxyphenyl)-[1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-2-(p-tolyl)pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
Cc1ccc(cc1)C2C(=C(c3ccc(c(c3)OC)OC)[O-])C(=O)C(=O)N2CC[NH+]4CCOCC4
InChi [?]:
InChI=1/C26H30N2O6/c1-17-4-6-18(7-5-17)23-22(24(29)19-8-9-20(32-2)21(16-19)33-3)25(30)26(31)28(23)11-10-27-12-14-34-15-13-27/h4-9,16,23,29H,10-15H2,1-3H3
InChi Info:
AuxInfo=1/1/N:1,20,18,3,7,4,6,12,13,28,27,30,34,31,33,16,2,5,11,14,15,9,8,10,22,24,29,26,21,23,25,19,17,32/E:(4,5)(6,7)(12,13)(14,15)/rA:34cCCCCCCCCCCCCCCCCOCOCO-COCONCCN+CCOCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s10;s9;d22;s22;d24;s8s24;s26;s27;s28;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H30N2O6
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:-42.3939
Area:682.193
Solvation:-59.4487
Coulombic:-23.6867
Bond Count [?]
All:37
Single:28
Double:9
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:466.526
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:2.01
LogP (Chemaxon):0.22

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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