ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7123839

Chemical ID:

7123839

Name [?]:

benzyl-methyl-[2-(p-tolylcarbamoyl)ethyl]ammonium

SMILES [?]:

Cc1ccc(cc1)NC(=O)CC[NH+](C)Cc2ccccc2

InChi [?]:

InChI=1/C18H22N2O/c1-15-8-10-17(11-9-15)19-18(21)12-13-20(2)14-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,19,21)/p+1

InChi Info:

AuxInfo=1/1/N:1,14,19,18,20,17,21,3,7,4,6,11,12,15,2,16,5,9,8,13,10/E:(4,5)(6,7)(8,9)(10,11)/rA:21cCCCCCCCNCOCCN+CCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;s13;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₃N₂O+
All Atoms:	44
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.3505
Area:	514.069
Solvation:	-33.2023
Coulombic:	9.73439

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	283.388
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.11
LogP (Chemaxon):	3.66

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