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Chemical ID: 4168560
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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Experimental Annotations
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Descriptor Annotations
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