ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4567585

Chemical ID:

4567585

Name [?]:

[2-hydroxy-2-(3-methoxyphenyl)-cyclohexyl]methyl-trimethyl-ammonium

SMILES [?]:

C[N+](C)(C)CC1CCCCC1(c2cccc(c2)OC)O

InChi [?]:

InChI=1/C17H28NO2/c1-18(2,3)13-15-8-5-6-11-17(15,19)14-9-7-10-16(12-14)20-4/h7,9-10,12,15,19H,5-6,8,11,13H2,1-4H3/q+1

InChi Info:

AuxInfo=1/0/N:1,3,4,19,8,9,14,7,13,15,10,17,5,12,6,16,11,2,20,18/E:(1,2,3)/CRV:18+1/rA:20cCN+CCCCCCCCCCCCCCCOCO/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s6s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s11;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₈NO₂₊
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	2

ZAP Information [?]

Total:	-17.6641
Area:	441.356
Solvation:	-28.698
Coulombic:	-3.28405

Bond Count [?]

All:	21
Single:	18
Double:	3
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	278.41
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.16
LogP (Chemaxon):	-2.27

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value