2-(6-amino-2-methylidene-6-oxohex-4-enoyl)oxyethyl-trimethylazanium

C12H21N2O3+ — CID 54392651

IUPAC2-(6-amino-2-methylidene-6-oxohex-4-enoyl)oxyethyl-trimethylazanium
SMILESC=C(CC=CC(N)=O)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C12H20N2O3/c1-10(6-5-7-11(13)15)12(16)17-9-8-14(2,3)4/h5,7H,1,6,8-9H2,2-4H3,(H-,13,15)/p+1
InChIKeyVHTFAQRMSBJTIX-UHFFFAOYSA-O
MW241.31 g/mol
LogP0.22
Rot. Bonds7

About 2-(6-amino-2-methylidene-6-oxohex-4-enoyl)oxyethyl-trimethylazanium

2-(6-amino-2-methylidene-6-oxohex-4-enoyl)oxyethyl-trimethylazanium (PubChem CID 54392651) has the molecular formula C12H21N2O3+ and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-(6-amino-2-methylidene-6-oxohex-4-enoyl)oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-(6-amino-2-methylidene-6-oxohex-4-enoyl)oxyethyl-trimethylazanium
PubChem CID54392651
Molecular FormulaC12H21N2O3+
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Name2-(6-amino-2-methylidene-6-oxohex-4-enoyl)oxyethyl-trimethylazanium
SMILESC=C(CC=CC(N)=O)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C12H20N2O3/c1-10(6-5-7-11(13)15)12(16)17-9-8-14(2,3)4/h5,7H,1,6,8-9H2,2-4H3,(H-,13,15)/p+1
InChIKeyVHTFAQRMSBJTIX-UHFFFAOYSA-O
XLogP0.22
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl 6-amino-2-methylidene-6-oxohex-4-enoate
CID 87184506
2-methylprop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 6455489
5-[2-(dimethylamino)ethoxycarbonyl]hexa-2,5-dienoic acid
CID 54392979
chloroethane;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 19391993
azane;2-carbamoyloxyethyl(trimethyl)azanium;chloride;hydrochloride
CID 174427776
barium(2+);2-carbamoyloxyethyl(trimethyl)azanium
CID 88516621
2-(2-ethylbut-2-enoyloxy)ethyl-trimethylazanium
CID 523165
butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 87942393
5-(2-hydroxyethoxycarbonyl)hexa-2,5-dienoic acid;methyl 2-methylprop-2-enoate
CID 122471335
CID 158732412
CID 158732412
methyl sulfite;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 139835753
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2-methylidene-6-oxohex-4-enoyl)oxyethyl-trimethylazanium?
The IUPAC name of 2-(6-amino-2-methylidene-6-oxohex-4-enoyl)oxyethyl-trimethylazanium (CID 54392651) is 2-(6-amino-2-methylidene-6-oxohex-4-enoyl)oxyethyl-trimethylazanium.
What is the SMILES notation for 2-(6-amino-2-methylidene-6-oxohex-4-enoyl)oxyethyl-trimethylazanium?
The canonical SMILES for 2-(6-amino-2-methylidene-6-oxohex-4-enoyl)oxyethyl-trimethylazanium is C=C(CC=CC(N)=O)C(=O)OCC[N+](C)(C)C.
What is the InChIKey of 2-(6-amino-2-methylidene-6-oxohex-4-enoyl)oxyethyl-trimethylazanium?
The InChIKey is VHTFAQRMSBJTIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20N2O3/c1-10(6-5-7-11(13)15)12(16)17-9-8-14(2,3)4/h5,7H,1,6,8-9H2,2-4H3,(H-,13,15)/p+1.
What are the key properties of 2-(6-amino-2-methylidene-6-oxohex-4-enoyl)oxyethyl-trimethylazanium?
2-(6-amino-2-methylidene-6-oxohex-4-enoyl)oxyethyl-trimethylazanium has a molecular weight of 241.31 g/mol, XLogP of 0.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2-methylidene-6-oxohex-4-enoyl)oxyethyl-trimethylazanium is sourced from PubChem (CID 54392651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).