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Chemical ID: 4567612
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
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Experimental Annotations
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Descriptor Annotations
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