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Chemical ID: 4973543

Chemical ID:

4973543

Name [?]:

2-(4-acetamidophenoxy)ethyl-allyl-dimethyl-ammonium

SMILES [?]:

CC(=O)Nc1ccc(cc1)OCC[N+](C)(C)CC=C

InChi [?]:

InChI=1/C15H22N2O2/c1-5-10-17(3,4)11-12-19-15-8-6-14(7-9-15)16-13(2)18/h5-9H,1,10-12H2,2-4H3/p+1

InChi Info:

AuxInfo=1/5/N:19,1,15,16,18,6,10,7,9,17,13,12,2,5,8,4,14,3,11/E:(3,4)(6,7)(8,9)/CRV:17+1,18-1/rA:19nCCONCCCCCCOCCN+CCCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s14;s14;s17;d18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₃N₂O₂₊
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	-16.8338
Area:	474.432
Solvation:	-28.6946
Coulombic:	-5.4881

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	263.355
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	0.39
LogP (Chemaxon):	-2.74

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