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Chemical ID: 7204807

Chemical ID:

7204807

Name [?]:

[2-hydroxy-3-(2-isopropylphenoxy)-propyl]-sec-butyl-ammonium

SMILES [?]:

CCC(C)[NH2+]CC(COc1ccccc1C(C)C)O

InChi [?]:

InChI=1/C16H27NO2/c1-5-13(4)17-10-14(18)11-19-16-9-7-6-8-15(16)12(2)3/h6-9,12-14,17-18H,5,10-11H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,17,18,4,2,13,12,14,11,6,8,16,3,7,15,10,5,19,9/E:(2,3)/rA:19cCCCCN+CCCOCCCCCCCCCO/rB:s1;s2;s3;s3;s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₈NO₂₊
All Atoms:	47
Heavy Atoms:	19
Chiral Atoms:	2

ZAP Information [?]

Total:	-23.0884
Area:	506.375
Solvation:	-35.7478
Coulombic:	9.96639

Bond Count [?]

All:	19
Single:	16
Double:	3
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	266.399
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	3.31
LogP (Chemaxon):	3.46

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