ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6408309

Chemical ID:

6408309

Name [?]:

benzhydryl-(5-hydroxypentyl)-dimethyl-ammonium

SMILES [?]:

C[N+](C)(CCCCCO)C(c1ccccc1)c2ccccc2

InChi [?]:

InChI=1/C20H28NO/c1-21(2,16-10-5-11-17-22)20(18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3-4,6-9,12-15,20,22H,5,10-11,16-17H2,1-2H3/q+1

InChi Info:

AuxInfo=1/0/N:1,3,14,20,6,13,15,19,21,5,7,12,16,18,22,4,8,11,17,10,2,9/E:(1,2)(3,4)(6,7,8,9)(12,13,14,15)(18,19)/CRV:21+1/rA:22nCN+CCCCCCOCCCCCCCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s2;s10;s11;d12;s13;d14;d11s15;s10;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₈NO+
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	-15.0825
Area:	521.711
Solvation:	-28.1252
Coulombic:	3.4369

Bond Count [?]

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

Chemical Properties

Molecular Weight:	298.442
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.44
LogP (Chemaxon):	-0.34

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