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Chemical ID: 5685092
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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