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Chemical ID: 6719368

Chemical ID:

6719368

Name [?]:

1-(4-methylphenoxy)-3-(1-oxa-4-azoniacyclohex-4-yl)propan-2-ol

SMILES [?]:

Cc1ccc(cc1)OCC(C[NH+]2CCOCC2)O

InChi [?]:

InChI=1/C14H21NO3/c1-12-2-4-14(5-3-12)18-11-13(16)10-15-6-8-17-9-7-15/h2-5,13,16H,6-11H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,7,4,6,13,17,14,16,11,9,2,10,5,12,18,15,8/E:(2,3)(4,5)(6,7)(8,9)/rA:18cCCCCCCCOCCCN+CCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s10;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₂NO₃₊
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	-24.7078
Area:	456.453
Solvation:	-36.1191
Coulombic:	0.988961

Bond Count [?]

All:	19
Single:	16
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	252.329
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.15
LogP (Chemaxon):	1.53

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value