ChemDB: Chemical Search
Download
Chemical ID: 5710340
Chemical ID:
5710340
Name [?]:
(4-methoxy-2-methyl-phenyl)-[2-(2-methoxyphenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
Cc1cc(ccc1C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccccc4OC)[O-])OC
InChi [?]:
InChI=1/C26H30N2O6/c1-17-16-18(32-2)8-9-19(17)24(29)22-23(20-6-4-5-7-21(20)33-3)28(26(31)25(22)30)11-10-27-12-14-34-15-13-27/h4-9,16,23,29H,10-15H2,1-3H3
InChi Info:
AuxInfo=1/1/N:1,34,31,26,27,25,28,5,6,17,16,19,23,20,22,3,2,4,7,24,29,9,10,8,14,12,18,11,32,15,13,33,30,21/E:(12,13)(14,15)/rA:34cCCCCCCCCCCNCOCOCCN+CCOCCCCCCCCOCO-OC/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;s11;d12;s9s12;d14;s11;s16;s17;s18;s19;s20;s21;s18s22;s10;s24;d25;s26;d27;d24s28;s29;s30;s8;s4;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30N2O6 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -42.3375 |
Area: | 632.15 |
Solvation: | -58.1413 |
Coulombic: | -22.8452 |
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: | 2.28 |
LogP (Chemaxon): | 0.44 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|