Chemical ID: 7117503

Cc1ccc(cc1C)OCC(C[NH+]2CCOCC2)O
Chemical ID:
7117503
Name [?]:
1-(3,4-dimethylphenoxy)-3-(1-oxa-4-azoniacyclohex-4-yl)propan-2-ol
SMILES [?]:
Cc1ccc(cc1C)OCC(C[NH+]2CCOCC2)O
InChi [?]:
InChI=1/C15H23NO3/c1-12-3-4-15(9-13(12)2)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,8,3,4,14,18,15,17,6,12,10,2,7,11,5,13,19,16,9/E:(5,6)(7,8)/rA:19cCCCCCCCCOCCCN+CCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s11;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H24NO3+
All Atoms:43
Heavy Atoms:19
Chiral Atoms:1
ZAP Information [?]
Total:-24.1549
Area:477.412
Solvation:-36.0902
Coulombic:1.15423
Bond Count [?]
All:20
Single:17
Double:3
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:266.356
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:1.59
LogP (Chemaxon):1.99

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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