ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6501190

Chemical ID:

6501190

Name [?]:

2-(4-amino-3-butoxy-benzoyl)oxyethyl-diethyl-ammonium

SMILES [?]:

CCCCOc1cc(ccc1N)C(=O)OCC[NH+](CC)CC

InChi [?]:

InChI=1/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,20,22,2,19,21,3,9,10,17,4,16,7,8,11,6,13,12,18,14,5,15/E:(2,3)(5,6)/rA:22nCCCCOCCCCCCNCOOCCN+CCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s8;d13;s13;s15;s16;s17;s18;s19;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₉N₂O₃₊
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	-18.1665
Area:	570.167
Solvation:	-32.4207
Coulombic:	-14.7096

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	309.424
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	3.11
LogP (Chemaxon):	2.43

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