Chemical ID: 4168560

CC(C)[NH2+]CC(COCc1ccccc1)O
Chemical ID:
4168560
Name [?]:
(3-benzyloxy-2-hydroxy-propyl)-isopropyl-ammonium
SMILES [?]:
CC(C)[NH2+]CC(COCc1ccccc1)O
InChi [?]:
InChI=1/C13H21NO2/c1-11(2)14-8-13(15)10-16-9-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,13,12,14,11,15,5,9,7,2,10,6,4,16,8/E:(1,2)(4,5)(6,7)/rA:16cCCCN+CCCOCCCCCCCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s6;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H22NO2+
All Atoms:16
Heavy Atoms:16
Chiral Atoms:1
ZAP Information [?]
Total:-25.6472
Area:451.05
Solvation:-36.9235
Coulombic:10.3534
Bond Count [?]
All:16
Single:13
Double:3
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:224.319
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:1.56
LogP (Chemaxon):1.79

Name Annotations

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Descriptor Annotations

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