acetyl-[2-[acetyl(methyl)amino]ethyl]-(2-hydroxyethyl)-prop-2-enoylazanium

C12H21N2O4+ — CID 87832244

IUPACacetyl-[2-[acetyl(methyl)amino]ethyl]-(2-hydroxyethyl)-prop-2-enoylazanium
SMILESC=CC(=O)[N+](CCO)(CCN(C)C(C)=O)C(C)=O
InChIInChI=1S/C12H21N2O4/c1-5-12(18)14(8-9-15,11(3)17)7-6-13(4)10(2)16/h5,15H,1,6-9H2,2-4H3/q+1
InChIKeyBNZQGLSBTOQPBV-UHFFFAOYSA-N
MW257.31 g/mol
LogP-0.47
Rot. Bonds6

About acetyl-[2-[acetyl(methyl)amino]ethyl]-(2-hydroxyethyl)-prop-2-enoylazanium

acetyl-[2-[acetyl(methyl)amino]ethyl]-(2-hydroxyethyl)-prop-2-enoylazanium (PubChem CID 87832244) has the molecular formula C12H21N2O4+ and a molecular weight of 257.31 g/mol. Its IUPAC name is acetyl-[2-[acetyl(methyl)amino]ethyl]-(2-hydroxyethyl)-prop-2-enoylazanium.

Molecular Properties

Compound Nameacetyl-[2-[acetyl(methyl)amino]ethyl]-(2-hydroxyethyl)-prop-2-enoylazanium
PubChem CID87832244
Molecular FormulaC12H21N2O4+
Molecular Weight257.31 g/mol
Exact Mass257.15
IUPAC Nameacetyl-[2-[acetyl(methyl)amino]ethyl]-(2-hydroxyethyl)-prop-2-enoylazanium
SMILESC=CC(=O)[N+](CCO)(CCN(C)C(C)=O)C(C)=O
InChIInChI=1S/C12H21N2O4/c1-5-12(18)14(8-9-15,11(3)17)7-6-13(4)10(2)16/h5,15H,1,6-9H2,2-4H3/q+1
InChIKeyBNZQGLSBTOQPBV-UHFFFAOYSA-N
XLogP-0.47
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of acetyl-[2-[acetyl(methyl)amino]ethyl]-(2-hydroxyethyl)-prop-2-enoylazanium?
The IUPAC name of acetyl-[2-[acetyl(methyl)amino]ethyl]-(2-hydroxyethyl)-prop-2-enoylazanium (CID 87832244) is acetyl-[2-[acetyl(methyl)amino]ethyl]-(2-hydroxyethyl)-prop-2-enoylazanium.
What is the SMILES notation for acetyl-[2-[acetyl(methyl)amino]ethyl]-(2-hydroxyethyl)-prop-2-enoylazanium?
The canonical SMILES for acetyl-[2-[acetyl(methyl)amino]ethyl]-(2-hydroxyethyl)-prop-2-enoylazanium is C=CC(=O)[N+](CCO)(CCN(C)C(C)=O)C(C)=O.
What is the InChIKey of acetyl-[2-[acetyl(methyl)amino]ethyl]-(2-hydroxyethyl)-prop-2-enoylazanium?
The InChIKey is BNZQGLSBTOQPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O4/c1-5-12(18)14(8-9-15,11(3)17)7-6-13(4)10(2)16/h5,15H,1,6-9H2,2-4H3/q+1.
What are the key properties of acetyl-[2-[acetyl(methyl)amino]ethyl]-(2-hydroxyethyl)-prop-2-enoylazanium?
acetyl-[2-[acetyl(methyl)amino]ethyl]-(2-hydroxyethyl)-prop-2-enoylazanium has a molecular weight of 257.31 g/mol, XLogP of -0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl-[2-[acetyl(methyl)amino]ethyl]-(2-hydroxyethyl)-prop-2-enoylazanium is sourced from PubChem (CID 87832244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).