Chemical ID: 7123717

CC(c1ccccc1)[NH2+]CC(COc2ccccc2C(C)(C)C)O
Chemical ID:
7123717
Name [?]:
[2-hydroxy-3-(2-tert-butylphenoxy)-propyl]-(1-phenylethyl)ammonium
SMILES [?]:
CC(c1ccccc1)[NH2+]CC(COc2ccccc2C(C)(C)C)O
InChi [?]:
InChI=1/C21H29NO2/c1-16(17-10-6-5-7-11-17)22-14-18(23)15-24-20-13-9-8-12-19(20)21(2,3)4/h5-13,16,18,22-23H,14-15H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,21,22,23,6,5,7,17,16,4,8,18,15,10,12,2,3,11,19,14,20,9,24,13/E:(2,3,4)(6,7)(10,11)/rA:24cCCCCCCCCN+CCCOCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s19;s20;s20;s20;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H30NO2+
All Atoms:54
Heavy Atoms:24
Chiral Atoms:2
ZAP Information [?]
Total:-21.6339
Area:569.723
Solvation:-35.877
Coulombic:9.12106
Bond Count [?]
All:25
Single:19
Double:6
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:328.468
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:4.72
LogP (Chemaxon):4.86

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Descriptor Annotations

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