ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7119166

Chemical ID:

7119166

Name [?]:

2-(3,4-dimethoxyphenyl)ethyl-(1-ethylpropyl)ammonium

SMILES [?]:

CCC(CC)[NH2+]CCc1ccc(c(c1)OC)OC

InChi [?]:

InChI=1/C15H25NO2/c1-5-13(6-2)16-10-9-12-7-8-14(17-3)15(11-12)18-4/h7-8,11,13,16H,5-6,9-10H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,18,16,2,4,10,11,8,7,14,9,3,12,13,6,17,15/E:(1,2)(5,6)/rA:18nCCCCCN+CCCCCCCCOCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;s12;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₆NO₂₊
All Atoms:	44
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	-25.8907
Area:	485.044
Solvation:	-38.0168
Coulombic:	21.3269

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	252.372
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.85
LogP (Chemaxon):	3.01

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value