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Chemical ID: 5704726

Chemical ID:

5704726

Name [?]:

(2,2-dimethyltetrahydropyran-4-yl)-[(4-hydroxyphenyl)methyl]ammonium

SMILES [?]:

CC1(CC(CCO1)[NH2+]Cc2ccc(cc2)O)C

InChi [?]:

InChI=1/C14H21NO2/c1-14(2)9-12(7-8-17-14)15-10-11-3-5-13(16)6-4-11/h3-6,12,15-16H,7-10H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,17,11,15,12,14,5,6,3,9,10,4,13,2,8,16,7/E:(1,2)(3,4)(5,6)/rA:17cCCCCCCON+CCCCCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s9;s10;d11;s12;d13;d10s14;s13;s2;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₂NO₂₊
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	-26.769
Area:	430.195
Solvation:	-37.5239
Coulombic:	13.562

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	236.33
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	2.36
LogP (Chemaxon):	1.15

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