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Chemical ID: 7173838
Chemical ID:
7173838
Name [?]:
1-ethylpropyl-[(3-phenoxyphenyl)methyl]ammonium
SMILES [?]:
CCC(CC)[NH2+]Cc1cccc(c1)Oc2ccccc2
InChi [?]:
InChI=1/C18H23NO/c1-3-16(4-2)19-14-15-9-8-12-18(13-15)20-17-10-6-5-7-11-17/h5-13,16,19H,3-4,14H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,5,2,4,18,17,19,10,9,16,20,11,13,7,8,3,15,12,6,14/E:(1,2)(3,4)(6,7)(10,11)/rA:20nCCCCCN+CCCCCCCOCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24NO+ |
All Atoms: | 44 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.409 |
Area: | 495.244 |
Solvation: | -33.7901 |
Coulombic: | 24.6034 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 270.389 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 4.61 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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