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Chemical ID: 7204855
Chemical ID:
7204855
Name [?]:
[2-hydroxy-3-(2-sec-butylphenoxy)-propyl]-isopropyl-ammonium
SMILES [?]:
CCC(C)c1ccccc1OCC(C[NH2+]C(C)C)O
InChi [?]:
InChI=1/C16H27NO2/c1-5-13(4)15-8-6-7-9-16(15)19-11-14(18)10-17-12(2)3/h6-9,12-14,17-18H,5,10-11H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,17,18,4,2,7,8,6,9,14,12,16,3,13,5,10,15,19,11/E:(2,3)/rA:19cCCCCCCCCCCOCCCN+CCCO/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s10;s11;s12;s13;s14;s15;s16;s16;s13;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H28NO2+ |
All Atoms: | 47 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -23.8854 |
Area: | 507.092 |
Solvation: | -36.5627 |
Coulombic: | 10.3213 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 266.399 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.52 |
LogP (Chemaxon): | 3.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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