ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5702370

Chemical ID:

5702370

Name [?]:

(3-diphenylamino-2-hydroxy-propyl)-(2-hydroxyethyl)-methyl-ammonium

SMILES [?]:

C[NH+](CCO)CC(CN(c1ccccc1)c2ccccc2)O

InChi [?]:

InChI=1/C18H24N2O2/c1-19(12-13-21)14-18(22)15-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,21-22H,12-15H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,13,19,12,14,18,20,11,15,17,21,3,4,6,8,10,16,7,2,9,5,22/E:(2,3)(4,5,6,7)(8,9,10,11)(16,17)/rA:22cCN+CCOCCCNCCCCCCCCCCCCO/rB:s1;s2;s3;s4;s2;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s9;s16;d17;s18;d19;d16s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₅N₂O₂₊
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	2

ZAP Information [?]

Total:	-20.2192
Area:	514.623
Solvation:	-33.0848
Coulombic:	-11.3483

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	301.403
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	2.27
LogP (Chemaxon):	2.71

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