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Chemical ID: 7121279

Chemical ID:

7121279

Name [?]:

cyclopentyl-[(2,5-dimethoxyphenyl)methyl]ammonium

SMILES [?]:

COc1ccc(c(c1)C[NH2+]C2CCCC2)OC

InChi [?]:

InChI=1/C14H21NO2/c1-16-13-7-8-14(17-2)11(9-13)10-15-12-5-3-4-6-12/h7-9,12,15H,3-6,10H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,17,13,14,12,15,4,5,8,9,7,11,3,6,10,2,16/E:(3,4)(5,6)/rA:17nCOCCCCCCCN+CCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s12;s13;s11s14;s6;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₂NO₂₊
All Atoms:	39
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	-21.4533
Area:	433.323
Solvation:	-32.2864
Coulombic:	16.9953

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	236.33
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.62
LogP (Chemaxon):	2.26

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value