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Chemical ID: 7234082
Chemical ID:
7234082
Name [?]:
[2-hydroxy-3-[(2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]-tert-butyl-ammonium
SMILES [?]:
CC(C)(C)[NH2+]CC(COc1cccc2c1CCC(=O)N2)O
InChi [?]:
InChI=1/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/p+1
InChi Info:
AuxInfo=1/1/N:1,3,4,12,13,11,16,17,6,8,7,15,14,10,18,2,5,20,21,19,9/E:(1,2,3)/rA:21cCCCCN+CCCOCCCCCCCCCONO/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s17;d18;s14s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H25N2O3+ |
All Atoms: | 46 |
Heavy Atoms: | 21 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | -24.6871 |
Area: | 509.511 |
Solvation: | -37.4249 |
Coulombic: | -6.26339 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 6 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.11 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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