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Chemical ID: 7187063

Chemical ID:

7187063

Name [?]:

(2,4-dimethoxy-3-methyl-phenyl)methyl-[2-(4-fluorophenyl)ethyl]ammonium

SMILES [?]:

Cc1c(ccc(c1OC)C[NH2+]CCc2ccc(cc2)F)OC

InChi [?]:

InChI=1/C18H22FNO2/c1-13-17(21-2)9-6-15(18(13)22-3)12-20-11-10-14-4-7-16(19)8-5-14/h4-9,20H,10-12H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,22,9,15,19,5,16,18,4,13,12,10,2,14,6,17,3,7,20,11,21,8/E:(4,5)(7,8)/rA:22nCCCCCCCOCCN+CCCCCCCCFOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s6;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s17;s3;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃FNO₂₊
All Atoms:	45
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	-24.2478
Area:	520.793
Solvation:	-37.2676
Coulombic:	15.9637

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	304.379
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.62
LogP (Chemaxon):	3.7

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