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Chemical ID: 7122413

Chemical ID:

7122413

Name [?]:

1-(2,5-dimethylphenoxy)-3-(1-oxa-4-azoniacyclohex-4-yl)propan-2-ol

SMILES [?]:

Cc1ccc(c(c1)OCC(C[NH+]2CCOCC2)O)C

InChi [?]:

InChI=1/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,19,3,4,13,17,14,16,7,11,9,2,5,10,6,12,18,15,8/E:(5,6)(7,8)/rA:19cCCCCCCCOCCCN+CCOCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₄NO₃₊
All Atoms:	43
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	-24.1168
Area:	475.751
Solvation:	-36.0106
Coulombic:	0.998099

Bond Count [?]

All:	20
Single:	17
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	266.356
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.38
LogP (Chemaxon):	1.99

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