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Chemical ID: 7193388
Chemical ID:
7193388
Name [?]:
2-(3,4-dimethoxyphenyl)ethyl-(3-pyridylmethyl)ammonium
SMILES [?]:
COc1ccc(cc1OC)CC[NH2+]Cc2cccnc2
InChi [?]:
InChI=1/C16H20N2O2/c1-19-15-6-5-13(10-16(15)20-2)7-9-18-12-14-4-3-8-17-11-14/h3-6,8,10-11,18H,7,9,12H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,10,17,16,5,4,11,18,12,7,20,14,6,15,3,8,19,13,2,9/rA:20nCOCCCCCCOCCCN+CCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21N2O2+ |
All Atoms: | 41 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -28.9579 |
Area: | 502.656 |
Solvation: | -41.5243 |
Coulombic: | 20.3764 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 273.35 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.71 |
LogP (Chemaxon): | 1.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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