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Chemical ID: 7123364

Chemical ID:

7123364

Name [?]:

(2-bromo-4,5-dimethoxy-phenyl)methyl-(1-ethylpropyl)ammonium

SMILES [?]:

CCC(CC)[NH2+]Cc1cc(c(cc1Br)OC)OC

InChi [?]:

InChI=1/C14H22BrNO2/c1-5-11(6-2)16-9-10-7-13(17-3)14(18-4)8-12(10)15/h7-8,11,16H,5-6,9H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,18,16,2,4,9,12,7,8,3,13,10,11,14,6,17,15/E:(1,2)(5,6)/rA:18nCCCCCN+CCCCCCCBrOCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;d9;s10;d11;d8s12;s13;s11;s15;s10;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₃BrNO₂₊
All Atoms:	41
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	-25.2086
Area:	471.145
Solvation:	-36.9873
Coulombic:	22.7522

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	317.242
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.49
LogP (Chemaxon):	3.55

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