ChemDB: Chemical Search
Download
Chemical ID: 5707240
Chemical ID:
5707240
Name [?]:
(4-allyloxyphenyl)-[1-(3-dimethylammoniopropyl)-2-(4-nitrophenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)OCC=C)[O-])C(=O)C1=O)c3ccc(cc3)N(=O)=O
InChi [?]:
InChI=1/C25H27N3O6/c1-4-16-34-20-12-8-18(9-13-20)23(29)21-22(17-6-10-19(11-7-17)28(32)33)27(25(31)24(21)30)15-5-14-26(2)3/h4,6-13,22,29H,1,5,14-16H2,2-3H3
InChi Info:
AuxInfo=1/1/N:20,1,3,19,5,27,31,12,16,28,30,13,15,4,6,18,26,11,29,14,9,8,10,22,24,2,7,32,21,23,25,33,34,17/E:(2,3)(6,7)(8,9)(10,11)(12,13)(32,33)/CRV:28.5/rA:34cCN+CCCCNCCCCCCCCCOCCCO-COCOCCCCCCNOO/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s10;s9;d22;s7s22;d24;s8;s26;d27;s28;d29;d26s30;s29;d32;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27N3O6 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -46.8696 |
Area: | 695.489 |
Solvation: | -64.2569 |
Coulombic: | -22.4712 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 465.499 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.19 |
LogP (Chemaxon): | -0.89 |
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 |
---|