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Chemical ID: 5571141
Chemical ID:
5571141
Name [?]:
trimethyl-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]ammonium
SMILES [?]:
CN1CCc2ccccc2C1C[N+](C)(C)C
InChi [?]:
InChI=1/C14H23N2/c1-15-10-9-12-7-5-6-8-13(12)14(15)11-16(2,3)4/h5-8,14H,9-11H2,1-4H3/q+1
InChi Info:
AuxInfo=1/0/N:1,14,15,16,7,8,6,9,4,3,12,5,10,11,2,13/E:(2,3,4)/CRV:16+1/rA:16cCNCCCCCCCCCCN+CCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H23N2+ |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -18.1001 |
Area: | 381.846 |
Solvation: | -27.6462 |
Coulombic: | 15.7938 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 219.346 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.3 |
LogP (Chemaxon): | -2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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