ChemDB: Chemical Search
Download
Chemical ID: 7187057
Chemical ID:
7187057
Name [?]:
4-(4-allyloxybenzoyl)-3-hydroxy-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5-(3-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
C=CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccnc3)CC[NH+]4CCOCC4)O
InChi [?]:
InChI=1/C25H27N3O5/c1-2-14-33-20-7-5-18(6-8-20)23(29)21-22(19-4-3-9-26-17-19)28(25(31)24(21)30)11-10-27-12-15-32-16-13-27/h2-9,17,22,30H,1,10-16H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,21,20,7,9,6,10,22,26,25,28,32,3,29,31,24,8,19,5,13,18,11,14,15,23,27,17,12,33,16,30,4/E:(5,6)(7,8)(12,13)(15,16)/rA:33cCCCOCCCCCCCOCCCONCCCCCNCCCN+CCOCCO/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s26;s27;s28;s29;s30;s27s31;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H28N3O5+ |
All Atoms: | 61 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.9002 |
Area: | 686.561 |
Solvation: | -39.0642 |
Coulombic: | -29.3008 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 450.507 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 1.93 |
LogP (Chemaxon): | -0.45 |
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 |
---|