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Chemical ID: 6710506
Chemical ID:
6710506
Name [?]:
1-(2-methyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)-3-(2,4,6-trimethylphenoxy)-propan-2-ol
SMILES [?]:
Cc1cc(c(c(c1)C)OCC(C[NH+]2CCCCC2C)O)C
InChi [?]:
InChI=1/C18H29NO2/c1-13-9-14(2)18(15(3)10-13)21-12-17(20)11-19-8-6-5-7-16(19)4/h9-10,16-17,20H,5-8,11-12H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,8,21,19,16,15,17,14,7,3,12,10,2,6,4,18,11,5,13,20,9/E:(2,3)(9,10)(14,15)/rA:21cCCCCCCCCOCCCN+CCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s18;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H30NO2+ |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -19.182 |
Area: | 503.601 |
Solvation: | -31.772 |
Coulombic: | 4.0679 |
Bond Count [?]
All: | 22 |
Single: | 19 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 292.436 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.33 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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