ChemDB: Chemical Search
Download
Chemical ID: 5680056
Chemical ID:
5680056
Name [?]:
(4-bromophenyl)-[1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-2-(3-pyridyl)pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
c1cc(cnc1)C2C(=C(c3ccc(cc3)Br)[O-])C(=O)C(=O)N2CC[NH+]4CCOCC4
InChi [?]:
InChI=1/C22H22BrN3O4/c23-17-5-3-15(4-6-17)20(27)18-19(16-2-1-7-24-14-16)26(22(29)21(18)28)9-8-25-10-12-30-13-11-25/h1-7,14,19,27H,8-13H2
InChi Info:
AuxInfo=1/1/N:1,2,11,15,12,14,6,24,23,26,30,27,29,4,10,3,13,8,7,9,18,20,16,5,25,22,17,19,21,28/E:(3,4)(5,6)(10,11)(12,13)/rA:30cCCCCNCCCCCCCCCCBrO-COCONCCN+CCOCC/rB:s1;d2;s3;d4;d1s5;s3;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s9;s8;d18;s18;d20;s7s20;s22;s23;s24;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22BrN3O4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -42.3608 |
Area: | 617.474 |
Solvation: | -57.7977 |
Coulombic: | -12.4247 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 472.332 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.55 |
LogP (Chemaxon): | -0.71 |
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 |
---|