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Chemical ID: 5679903

Chemical ID:

5679903

Name [?]:

2-(2,2-dimethyltetrahydropyran-4-yl)ethyl-[(4-hydroxy-3-methoxy-phenyl)methyl]ammonium

SMILES [?]:

CC1(CC(CCO1)CC[NH2+]Cc2ccc(c(c2)OC)O)C

InChi [?]:

InChI=1/C17H27NO3/c1-17(2)11-13(7-9-21-17)6-8-18-12-14-4-5-15(19)16(10-14)20-3/h4-5,10,13,18-19H,6-9,11-12H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,21,19,13,14,8,5,9,6,17,3,11,4,12,15,16,2,10,20,18,7/E:(1,2)/rA:21cCCCCCCOCCN+CCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₈NO₃₊
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	-28.6879
Area:	519.473
Solvation:	-41.6747
Coulombic:	8.05402

Bond Count [?]

All:	22
Single:	19
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	294.409
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	2.83
LogP (Chemaxon):	1.78

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