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Chemical ID: 5674167

Chemical ID:

5674167

Name [?]:

3-[2-(4-methoxyphenyl)acetyl]oxypropyl-dimethyl-ammonium

SMILES [?]:

C[NH+](C)CCCOC(=O)Cc1ccc(cc1)OC

InChi [?]:

InChI=1/C14H21NO3/c1-15(2)9-4-10-18-14(16)11-12-5-7-13(17-3)8-6-12/h5-8H,4,9-11H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,18,5,12,16,13,15,4,6,10,11,14,8,2,9,17,7/E:(1,2)(5,6)(7,8)/rA:18nCN+CCCCOCOCCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₂NO₃₊
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	-23.8199
Area:	481.596
Solvation:	-35.8598
Coulombic:	5.49444

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	252.329
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.9
LogP (Chemaxon):	1.49

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