Chemical ID: 4567612

CCCC[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3)C
Chemical ID:
4567612
Name [?]:
(8-butyl-8-methyl-8-azoniabicyclo[3.2.1]oct-3-yl) 3-hydroxy-2-phenyl-propanoate
SMILES [?]:
CCCC[N+]1(C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3)C
InChi [?]:
InChI=1/C21H32NO3/c1-3-4-12-22(2)17-10-11-18(22)14-19(13-17)25-21(24)20(15-23)16-8-6-5-7-9-16/h5-9,17-20,23H,3-4,10-15H2,1-2H3/q+1
InChi Info:
AuxInfo=1/0/N:1,25,2,3,22,21,23,20,24,7,8,4,12,10,17,19,6,9,11,16,14,5,18,15,13/E:(6,7)(8,9)(10,11)(13,14)(17,18)/CRV:22+1/rA:25cCCCCN+CCCCCCCOCOCCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s5s8;s9;s10;s6s11;s11;s13;d14;s14;s16;s17;s16;s19;d20;s21;d22;d19s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H32NO3+
All Atoms:25
Heavy Atoms:25
Chiral Atoms:3
ZAP Information [?]
Total:-13.6375
Area:567.003
Solvation:-27.8126
Coulombic:-13.6631
Bond Count [?]
All:27
Single:23
Double:4
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:346.484
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:1.91
LogP (Chemaxon):-1.66

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue