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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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value