ChemDB: Chemical Search
Download
Chemical ID: 6759755
Chemical ID:
6759755
Name [?]:
2-furylmethyl-[2-(2-isopropyl-4-phenyl-tetrahydropyran-4-yl)ethyl]ammonium
SMILES [?]:
CC(C)C1CC(CCO1)(CC[NH2+]Cc2ccco2)c3ccccc3
InChi [?]:
InChI=1/C21H29NO2/c1-17(2)20-15-21(11-14-24-20,18-7-4-3-5-8-18)10-12-22-16-19-9-6-13-23-19/h3-9,13,17,20,22H,10-12,14-16H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,22,21,23,16,20,24,15,10,7,11,17,8,5,13,2,19,14,4,6,12,18,9/E:(1,2)(4,5)(7,8)/rA:24cCCCCCCCCOCCN+CCCCCOCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s6;s10;s11;s12;s13;d14;s15;d16;s14s17;s6;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30NO2+ |
All Atoms: | 54 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -22.3158 |
Area: | 562.585 |
Solvation: | -36.3805 |
Coulombic: | 18.8521 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 328.468 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.54 |
LogP (Chemaxon): | 4.04 |
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 |
---|