ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7122273

Chemical ID:

7122273

Name [?]:

1-(4-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+]2CCC(CC2)C)O)C

InChi [?]:

InChI=1/C18H29NO2/c1-13-5-7-19(8-6-13)11-17(20)12-21-18-15(3)9-14(2)10-16(18)4/h9-10,13,17,20H,5-8,11-12H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:19,1,8,21,15,17,14,18,7,3,12,10,16,2,6,4,11,5,13,20,9/E:(3,4)(5,6)(7,8)(9,10)(15,16)/rA:21cCCCCCCCCOCCCN+CCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s16;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₃₀NO₂₊
All Atoms:	51
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	-19.4407
Area:	516.132
Solvation:	-32.344
Coulombic:	4.22912

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:	3.38
LogP (Chemaxon):	3.85

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