8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate

C19H31N2O2+ — CID 102146662

IUPAC8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCC[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C19H31N2O2/c1-17(2)19(22)23-16-10-8-6-5-7-9-13-21-14-11-18(12-15-21)20(3)4/h11-12,14-15H,1,5-10,13,16H2,2-4H3/q+1
InChIKeyBQEJAZYCYKOYNZ-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.50
Rot. Bonds11

About 8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate

8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate (PubChem CID 102146662) has the molecular formula C19H31N2O2+ and a molecular weight of 319.47 g/mol. Its IUPAC name is 8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate
PubChem CID102146662
Molecular FormulaC19H31N2O2+
Molecular Weight319.47 g/mol
Exact Mass319.24
IUPAC Name8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCC[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C19H31N2O2/c1-17(2)19(22)23-16-10-8-6-5-7-9-13-21-14-11-18(12-15-21)20(3)4/h11-12,14-15H,1,5-10,13,16H2,2-4H3/q+1
InChIKeyBQEJAZYCYKOYNZ-UHFFFAOYSA-N
XLogP3.50
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate
CID 152697543
3-[4-(dimethylamino)-N-methylanilino]propyl 2-methylprop-2-enoate
CID 102277470
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
6-(N-methylanilino)hexyl 2-methylprop-2-enoate
CID 11780765
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate
CID 101009950
3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 100943241
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
8-(dimethylamino)octyl 2-methylprop-2-enoate;hydrobromide
CID 141499392
hydroxy-[10-(2-methylprop-2-enoyloxy)decoxy]-oxophosphanium
CID 23389450
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214

Frequently Asked Questions

What is the IUPAC name of 8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate?
The IUPAC name of 8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate (CID 102146662) is 8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate.
What is the SMILES notation for 8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate?
The canonical SMILES for 8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCC[n+]1ccc(N(C)C)cc1.
What is the InChIKey of 8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate?
The InChIKey is BQEJAZYCYKOYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N2O2/c1-17(2)19(22)23-16-10-8-6-5-7-9-13-21-14-11-18(12-15-21)20(3)4/h11-12,14-15H,1,5-10,13,16H2,2-4H3/q+1.
What are the key properties of 8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate?
8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate has a molecular weight of 319.47 g/mol, XLogP of 3.50, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate is sourced from PubChem (CID 102146662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).