ChemDB: Chemical Search
Download
Chemical ID: 7574987
Chemical ID:
7574987
Name [?]:
None
SMILES [?]:
CN1CC[NH+](CC1)C2Cc3ccccc3Sc4c2cc(cc4)C#N
InChi [?]:
InChI=1/C20H21N3S/c1-22-8-10-23(11-9-22)18-13-16-4-2-3-5-19(16)24-20-7-6-15(14-21)12-17(18)20/h2-7,12,18H,8-11,13H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,12,13,11,14,21,22,3,7,4,6,19,9,23,20,10,18,8,15,17,24,2,5,16/E:(8,9)(10,11)/rA:24cCNCCN+CCCCCCCCCCSCCCCCCCN/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s8s17;d18;s19;d20;d17s21;s20;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N3S+ |
All Atoms: | 46 |
Heavy Atoms: | 24 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | -17.7989 |
Area: | 525.199 |
Solvation: | -30.9289 |
Coulombic: | 20.8241 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 6 |
Rotors: | 1 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 3.28 |
LogP (Chemaxon): | None |
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 |
---|