Chemical ID: 7194137

CC(C)(C)CC(C)(C)[NH2+]CC(COc1cccc(c1)OC)O
Chemical ID:
7194137
Name [?]:
[2-hydroxy-3-(3-methoxyphenoxy)-propyl]-(1,1,3,3-tetramethylbutyl)ammonium
SMILES [?]:
CC(C)(C)CC(C)(C)[NH2+]CC(COc1cccc(c1)OC)O
InChi [?]:
InChI=1/C18H31NO3/c1-17(2,3)13-18(4,5)19-11-14(20)12-22-16-9-7-8-15(10-16)21-6/h7-10,14,19-20H,11-13H2,1-6H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,4,7,8,21,16,17,15,19,10,12,5,11,18,14,2,6,9,22,20,13/E:(1,2,3)(4,5)/rA:22cCCCCCCCCN+CCCOCCCCCCOCO/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H32NO3+
All Atoms:54
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:-20.5692
Area:536.151
Solvation:-33.973
Coulombic:3.17081
Bond Count [?]
All:22
Single:19
Double:3
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:310.452
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:4.13
LogP (Chemaxon):3.25

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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