(5-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-methylprop-2-enoate bromide

C16H28BrNO2 — CID 10020488

IUPAC(5-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-methylprop-2-enoate bromide
SMILESC=C(C)C(=O)OCC1CCC[N+]2(CC)CCCCC12.[Br-]
InChIInChI=1S/C16H28NO2.BrH/c1-4-17-10-6-5-9-15(17)14(8-7-11-17)12-19-16(18)13(2)3;/h14-15H,2,4-12H2,1,3H3;1H/q+1;/p-1
InChIKeyGKCTZCHAELGUHN-UHFFFAOYSA-M
MW346.31 g/mol
LogP-0.09
Rot. Bonds4

About (5-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-methylprop-2-enoate bromide

(5-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-methylprop-2-enoate bromide (PubChem CID 10020488) has the molecular formula C16H28BrNO2 and a molecular weight of 346.31 g/mol. Its IUPAC name is (5-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-methylprop-2-enoate bromide.

Molecular Properties

Compound Name(5-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-methylprop-2-enoate bromide
PubChem CID10020488
Molecular FormulaC16H28BrNO2
Molecular Weight346.31 g/mol
Exact Mass345.13
IUPAC Name(5-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-methylprop-2-enoate bromide
SMILESC=C(C)C(=O)OCC1CCC[N+]2(CC)CCCCC12.[Br-]
InChIInChI=1S/C16H28NO2.BrH/c1-4-17-10-6-5-9-15(17)14(8-7-11-17)12-19-16(18)13(2)3;/h14-15H,2,4-12H2,1,3H3;1H/q+1;/p-1
InChIKeyGKCTZCHAELGUHN-UHFFFAOYSA-M
XLogP-0.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate
CID 124871600
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate
CID 3051930
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
(4-propylcyclohexyl)methyl 2-methylprop-2-enoate
CID 123563318
[(1R,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl (2S)-2-hydroxypropanoate
CID 129449164
(4-methylcyclohexyl)methyl 2-methylprop-2-enoate
CID 22737447
(4-ethoxycyclohexyl)methyl 2-methylprop-2-enoate
CID 139934588
bis[(5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl] decanedioate
CID 10485428
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl piperidine-4-carboxylate
CID 129449109
trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid
CID 139948026
ethanol;oxolan-2-ylmethyl 2-methylprop-2-enoate
CID 67764408
3-(2-hydroxycyclohexyl)propyl 2-methylprop-2-enoate
CID 142509659

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-methylprop-2-enoate bromide?
The IUPAC name of (5-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-methylprop-2-enoate bromide (CID 10020488) is (5-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-methylprop-2-enoate bromide.
What is the SMILES notation for (5-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-methylprop-2-enoate bromide?
The canonical SMILES for (5-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-methylprop-2-enoate bromide is C=C(C)C(=O)OCC1CCC[N+]2(CC)CCCCC12.[Br-].
What is the InChIKey of (5-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-methylprop-2-enoate bromide?
The InChIKey is GKCTZCHAELGUHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H28NO2.BrH/c1-4-17-10-6-5-9-15(17)14(8-7-11-17)12-19-16(18)13(2)3;/h14-15H,2,4-12H2,1,3H3;1H/q+1;/p-1.
What are the key properties of (5-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-methylprop-2-enoate bromide?
(5-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-methylprop-2-enoate bromide has a molecular weight of 346.31 g/mol, XLogP of -0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl)methyl 2-methylprop-2-enoate bromide is sourced from PubChem (CID 10020488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).