Chemical ID: 7204855

CCC(C)c1ccccc1OCC(C[NH2+]C(C)C)O
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

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Descriptor Annotations

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