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Chemical ID: 6501191
Chemical ID:
6501191
Name [?]:
[2-hydroxy-2-(4-hydroxyphenyl)-1-methyl-ethyl]-(1-methyl-2-phenoxy-ethyl)-ammonium
SMILES [?]:
CC(COc1ccccc1)[NH2+]C(C)C(c2ccc(cc2)O)O
InChi [?]:
InChI=1/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,13,8,7,9,6,10,16,20,17,19,3,2,12,15,18,5,14,11,21,22,4/E:(4,5)(6,7)(8,9)(10,11)/rA:22cCCCOCCCCCCN+CCCCCCCCCOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2;s11;s12;s12;s14;s15;d16;s17;d18;d15s19;s18;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24NO3+ |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -21.4988 |
Area: | 525.371 |
Solvation: | -34.6331 |
Coulombic: | -7.60408 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 302.388 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | 3.17 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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