ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7205725

Chemical ID:

7205725

Name [?]:

benzyl-[2-[(2,5-dimethylphenyl)carbamoyl]ethyl]-methyl-ammonium

SMILES [?]:

Cc1ccc(c(c1)NC(=O)CC[NH+](C)Cc2ccccc2)C

InChi [?]:

InChI=1/C19H24N2O/c1-15-9-10-16(2)18(13-15)20-19(22)11-12-21(3)14-17-7-5-4-6-8-17/h4-10,13H,11-12,14H2,1-3H3,(H,20,22)/p+1

InChi Info:

AuxInfo=1/1/N:1,22,14,19,18,20,17,21,3,4,11,12,7,15,2,5,16,6,9,8,13,10/E:(5,6)(7,8)/rA:22cCCCCCCCNCOCCN+CCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s13;s15;s16;d17;s18;d19;d16s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₅N₂O+
All Atoms:	47
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	-19.8944
Area:	530.088
Solvation:	-33.1466
Coulombic:	9.75019

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	297.415
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.33
LogP (Chemaxon):	3.48

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