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Chemical ID: 4659056
Chemical ID:
4659056
Name [?]:
allyl-(benzyloxycarbonylmethyl)-dimethyl-ammonium
SMILES [?]:
C[N+](C)(CC=C)CC(=O)OCc1ccccc1
InChi [?]:
InChI=1/C14H20NO2/c1-4-10-15(2,3)11-14(16)17-12-13-8-6-5-7-9-13/h4-9H,1,10-12H2,2-3H3/q+1
InChi Info:
AuxInfo=1/0/N:6,1,3,5,15,14,16,13,17,4,7,11,12,8,2,9,10/E:(2,3)(6,7)(8,9)/CRV:15+1/rA:17nCN+CCCCCCOOCCCCCCC/rB:s1;s2;s2;s4;d5;s2;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20NO2+ |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.4311 |
Area: | 442.454 |
Solvation: | -29.4925 |
Coulombic: | 4.10607 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 234.314 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.82 |
LogP (Chemaxon): | -2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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