ChemDB: Chemical Search
Download
Chemical ID: 4559321
Chemical ID:
4559321
Name [?]:
None
SMILES [?]:
CCCC[N+]12CCC34C1CC(C(=CC)C2)C(=C3Nc5c4cccc5)C=O
InChi [?]:
InChI=1/C23H28N2O/c1-3-5-11-25-12-10-23-19-8-6-7-9-20(19)24-22(23)18(15-26)17(13-21(23)25)16(4-2)14-25/h4,6-9,15,17,21H,3,5,10-14H2,1-2H3/p+1
InChi Info:
AuxInfo=1/5/N:1,14,2,13,3,22,23,21,24,7,4,6,10,15,25,12,11,16,20,19,9,17,8,18,5,26/CRV:25+1,26-1/rA:26cCCCCN+CCCCCCCCCCCCNCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s7;s5s8;s9;s10;s11;w12;s13;s5s12;s11;s8d16;s17;s18;s8s19;d20;s21;d22;d19s23;s16;d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H29N2O+ |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | -14.7005 |
Area: | 519.517 |
Solvation: | -27.6884 |
Coulombic: | 4.56749 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 349.489 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.24 |
LogP (Chemaxon): | -2.53 |
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 |
---|