Chemical ID: 4514306

C=CCc1ccccc1OCC(C[NH+]2CCOCC2)O
Chemical ID:
4514306
Name [?]:
1-(2-allylphenoxy)-3-(1-oxa-4-azoniacyclohex-4-yl)propan-2-ol
SMILES [?]:
C=CCc1ccccc1OCC(C[NH+]2CCOCC2)O
InChi [?]:
InChI=1/C16H23NO3/c1-2-5-14-6-3-4-7-16(14)20-13-15(18)12-17-8-10-19-11-9-17/h2-4,6-7,15,18H,1,5,8-13H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,7,3,5,8,15,19,16,18,13,11,4,12,9,14,20,17,10/E:(8,9)(10,11)/rA:20cCCCCCCCCCOCCCN+CCOCCO/rB:d1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s14s18;s12;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H24NO3+
All Atoms:20
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:-23.6447
Area:500.887
Solvation:-36.1668
Coulombic:-1.08228
Bond Count [?]
All:21
Single:17
Double:4
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:278.367
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:1.8
LogP (Chemaxon):2.1

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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