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Chemical ID: 4561349

Chemical ID:

4561349

Name [?]:

(4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-quinolizin-1-yl)methyl 2-phenylacetate

SMILES [?]:

C[N+]12CCCCC1C(CCC2)COC(=O)Cc3ccccc3

InChi [?]:

InChI=1/C19H28NO2/c1-20-12-6-5-11-18(20)17(10-7-13-20)15-22-19(21)14-16-8-3-2-4-9-16/h2-4,8-9,17-18H,5-7,10-15H2,1H3/q+1

InChi Info:

AuxInfo=1/0/N:1,20,19,21,5,4,10,18,22,9,6,3,11,16,12,17,8,7,14,2,15,13/E:(3,4)(8,9)/CRV:20+1/rA:22cCN+CCCCCCCCCCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s2s10;s8;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₈NO₂₊
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	3

ZAP Information [?]

Total:	-15.585
Area:	507.939
Solvation:	-28.2835
Coulombic:	3.91139

Bond Count [?]

All:	24
Single:	20
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	302.431
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.99
LogP (Chemaxon):	-1.63

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value