ChemDB: Chemical Search
Download
Chemical ID: 7137380
Chemical ID:
7137380
Name [?]:
3-[2-(4-ethoxy-3-methoxy-phenyl)-3-[hydroxy-(4-methoxy-3-methyl-phenyl)-methylene]-4,5-dioxo-pyrrolidin-1-yl]propyl-dimethyl-ammonium
SMILES [?]:
CCOc1ccc(cc1OC)C2C(=C(c3ccc(c(c3)C)OC)O)C(=O)C(=O)N2CCC[NH+](C)C
InChi [?]:
InChI=1/C27H34N2O6/c1-7-35-21-12-9-18(16-22(21)34-6)24-23(25(30)19-10-11-20(33-5)17(2)15-19)26(31)27(32)29(24)14-8-13-28(3)4/h9-12,15-16,24,30H,7-8,13-14H2,1-6H3/p+1
InChi Info:
AuxInfo=1/1/N:1,21,34,35,23,11,2,31,6,16,17,5,32,30,20,8,19,7,15,18,4,9,13,12,14,25,27,33,29,24,26,28,22,10,3/E:(3,4)/rA:35cCCOCCCCCCOCCCCCCCCCCCOCOCOCONCCCN+CC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;w13;s14;s15;d16;s17;d18;d15s19;s19;s18;s22;s14;s13;d25;s25;d27;s12s27;s29;s30;s31;s32;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H35N2O6+ |
All Atoms: | 70 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -24.6705 |
Area: | 705.456 |
Solvation: | -42.3069 |
Coulombic: | -30.7944 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 483.577 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.89 |
LogP (Chemaxon): | -1.15 |
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 |
---|