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Chemical ID: 7121611
Chemical ID:
7121611
Name [?]:
(3-benzyloxy-2-hydroxy-propyl)-cyclohexyl-methyl-ammonium
SMILES [?]:
C[NH+](CC(COCc1ccccc1)O)C2CCCCC2
InChi [?]:
InChI=1/C17H27NO2/c1-18(16-10-6-3-7-11-16)12-17(19)14-20-13-15-8-4-2-5-9-15/h2,4-5,8-9,16-17,19H,3,6-7,10-14H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,11,18,10,12,17,19,9,13,16,20,3,7,5,8,15,4,2,14,6/E:(4,5)(6,7)(8,9)(10,11)/rA:20cCN+CCCOCCCCCCCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s4;s2;s15;s16;s17;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H28NO2+ |
All Atoms: | 48 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -20.2873 |
Area: | 509.063 |
Solvation: | -33.0138 |
Coulombic: | 3.28726 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 278.41 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.74 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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