ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4554615

Chemical ID:

4554615

Name [?]:

2,3,4,5,6,7,8,8a-octahydro-1H-quinolizin-1-ylmethyl 2,4-dimethylbenzoate

SMILES [?]:

Cc1ccc(c(c1)C)C(=O)OCC2CCCN3C2CCCC3

InChi [?]:

InChI=1/C19H27NO2/c1-14-8-9-17(15(2)12-14)19(21)22-13-16-6-5-11-20-10-4-3-7-18(16)20/h8-9,12,16,18H,3-7,10-11,13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,20,21,15,14,19,3,4,22,16,7,12,2,6,13,5,18,9,17,10,11/rA:22cCCCCCCCCCOOCCCCCNCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;d9;s9;s11;s12;s13;s14;s15;s16;s13s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₇NO₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	3

ZAP Information [?]

Total:	10.9894
Area:	505.673
Solvation:	-1.6524
Coulombic:	-26.7442

Bond Count [?]

All:	24
Single:	20
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	301.423
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.32
LogP (Chemaxon):	3.77

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