ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6711928

Chemical ID:

6711928

Name [?]:

[3-(2-allylphenoxy)-2-hydroxy-propyl]-diethyl-ammonium

SMILES [?]:

CC[NH+](CC)CC(COc1ccccc1CC=C)O

InChi [?]:

InChI=1/C16H25NO2/c1-4-9-14-10-7-8-11-16(14)19-13-15(18)12-17(5-2)6-3/h4,7-8,10-11,15,18H,1,5-6,9,12-13H2,2-3H3/p+1

InChi Info:

AuxInfo=1/1/N:18,1,5,17,2,4,13,12,16,14,11,6,8,15,7,10,3,19,9/E:(2,3)(5,6)/rA:19cCCN+CCCCCOCCCCCCCCCO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;d17;s7;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₆NO₂₊
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.0349
Area:	492.175
Solvation:	-33.3393
Coulombic:	3.27469

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	264.383
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.05
LogP (Chemaxon):	3.13

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