ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7120387

Chemical ID:

7120387

Name [?]:

(3,4-dimethoxyphenyl)methyl-(2-methoxy-1-methyl-ethyl)-ammonium

SMILES [?]:

CC(COC)[NH2+]Cc1ccc(c(c1)OC)OC

InChi [?]:

InChI=1/C13H21NO3/c1-10(9-15-2)14-8-11-5-6-12(16-3)13(7-11)17-4/h5-7,10,14H,8-9H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,17,15,9,10,13,7,3,2,8,11,12,6,4,16,14/rA:17cCCCOCN+CCCCCCCOCOC/rB:s1;s2;s3;s4;s2;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₂NO₃₊
All Atoms:	39
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	-27.0092
Area:	451.28
Solvation:	-38.2912
Coulombic:	14.1169

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	240.319
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.37
LogP (Chemaxon):	1.31

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