Chemical ID: 7204542

CC1CC(CC(C1)(C)C)OCC(C[NH2+]C(C)(C)C)O
Chemical ID:
7204542
Name [?]:
[2-hydroxy-3-(3,3,5-trimethylcyclohexoxy)-propyl]-tert-butyl-ammonium
SMILES [?]:
CC1CC(CC(C1)(C)C)OCC(C[NH2+]C(C)(C)C)O
InChi [?]:
InChI=1/C16H33NO2/c1-12-7-14(9-16(5,6)8-12)19-11-13(18)10-17-15(2,3)4/h12-14,17-18H,7-11H2,1-6H3/p+1
InChi Info:
AuxInfo=1/1/N:1,16,17,18,8,9,3,7,5,13,11,2,12,4,15,6,14,19,10/E:(2,3,4)(5,6)/rA:19cCCCCCCCCCOCCCN+CCCCO/rB:s1;s2;s3;s4;s5;s2s6;s6;s6;s4;s10;s11;s12;s13;s14;s15;s15;s15;s12;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H34NO2+
All Atoms:53
Heavy Atoms:19
Chiral Atoms:3
ZAP Information [?]
Total:-22.3741
Area:509.209
Solvation:-35.1043
Coulombic:9.57658
Bond Count [?]
All:19
Single:19
Double:0
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:272.447
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:3.71
LogP (Chemaxon):2.77

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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