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Chemical ID: 7123717
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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