Chemical ID: 6501191

CC(COc1ccccc1)[NH2+]C(C)C(c2ccc(cc2)O)O
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

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Descriptor Annotations

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