ethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide

C14H23N2O+ — CID 156729891

IUPACethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide
SMILESC=C(C)C(=O)NCC[n+]1cccc(C)c1.CC
InChIInChI=1S/C12H16N2O.C2H6/c1-10(2)12(15)13-6-8-14-7-4-5-11(3)9-14;1-2/h4-5,7,9H,1,6,8H2,2-3H3;1-2H3/p+1
InChIKeyPTNIRUKXAOWWAC-UHFFFAOYSA-O
MW235.35 g/mol
LogP2.00
Rot. Bonds4

About ethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide

ethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide (PubChem CID 156729891) has the molecular formula C14H23N2O+ and a molecular weight of 235.35 g/mol. Its IUPAC name is ethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Nameethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide
PubChem CID156729891
Molecular FormulaC14H23N2O+
Molecular Weight235.35 g/mol
Exact Mass235.18
IUPAC Nameethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide
SMILESC=C(C)C(=O)NCC[n+]1cccc(C)c1.CC
InChIInChI=1S/C12H16N2O.C2H6/c1-10(2)12(15)13-6-8-14-7-4-5-11(3)9-14;1-2/h4-5,7,9H,1,6,8H2,2-3H3;1-2H3/p+1
InChIKeyPTNIRUKXAOWWAC-UHFFFAOYSA-O
XLogP2.00
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-(2-pyridin-1-ium-1-ylethylamino)ethyl]prop-2-enamide
CID 175239345
N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]propan-2-amine
CID 167371032
2-(3-methylpyridin-1-ium-1-yl)ethanol bromide
CID 13163135
2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid
CID 4304738
2-methyl-N-[2-(N-phenylanilino)ethyl]prop-2-enamide
CID 68579167
3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium
CID 24742090
butanoate;1-butyl-3-methylpyridin-1-ium
CID 122507043
ethane;2-methyl-N-[2-(methylamino)ethyl]prop-2-enamide
CID 145071357
N-[2-(furan-2-yl)ethyl]-2-methylprop-2-enamide
CID 178173949
N-[3-(2,5-dimethylanilino)propyl]-2-methylprop-2-enamide
CID 68565424
2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate
CID 142475836
N-[3-(benzenesulfonamido)propyl]-2-methylprop-2-enamide
CID 91692817

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide?
The IUPAC name of ethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide (CID 156729891) is ethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for ethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for ethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide is C=C(C)C(=O)NCC[n+]1cccc(C)c1.CC.
What is the InChIKey of ethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide?
The InChIKey is PTNIRUKXAOWWAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2O.C2H6/c1-10(2)12(15)13-6-8-14-7-4-5-11(3)9-14;1-2/h4-5,7,9H,1,6,8H2,2-3H3;1-2H3/p+1.
What are the key properties of ethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide?
ethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide has a molecular weight of 235.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 156729891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).