ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7213139

Chemical ID:

7213139

Name [?]:

butyl-methyl-[2-(o-tolylcarbamoyl)ethyl]ammonium

SMILES [?]:

CCCC[NH+](C)CCC(=O)Nc1ccccc1C

InChi [?]:

InChI=1/C15H24N2O/c1-4-5-11-17(3)12-10-15(18)16-14-9-7-6-8-13(14)2/h6-9H,4-5,10-12H2,1-3H3,(H,16,18)/p+1

InChi Info:

AuxInfo=1/1/N:1,18,6,2,3,15,14,16,13,8,4,7,17,12,9,11,5,10/rA:18cCCCCN+CCCCONCCCCCCC/rB:s1;s2;s3;s4;s5;s5;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₅N₂O+
All Atoms:	43
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.2866
Area:	481.452
Solvation:	-33.3229
Coulombic:	10.3853

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	249.372
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.54
LogP (Chemaxon):	2.44

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