dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride

C12H23ClN2O2 — CID 87225550

IUPACdimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride
SMILESC=C(C)C(=O)NC(CC)[N+](C)(C)CC1CO1.[Cl-]
InChIInChI=1S/C12H22N2O2.ClH/c1-6-11(13-12(15)9(2)3)14(4,5)7-10-8-16-10;/h10-11H,2,6-8H2,1,3-5H3;1H
InChIKeyRWQDYJMPUVDFDC-UHFFFAOYSA-N
MW262.78 g/mol
LogP-2.11
Rot. Bonds6

About dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride

dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride (PubChem CID 87225550) has the molecular formula C12H23ClN2O2 and a molecular weight of 262.78 g/mol. Its IUPAC name is dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride.

Molecular Properties

Compound Namedimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride
PubChem CID87225550
Molecular FormulaC12H23ClN2O2
Molecular Weight262.78 g/mol
Exact Mass262.14
IUPAC Namedimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride
SMILESC=C(C)C(=O)NC(CC)[N+](C)(C)CC1CO1.[Cl-]
InChIInChI=1S/C12H22N2O2.ClH/c1-6-11(13-12(15)9(2)3)14(4,5)7-10-8-16-10;/h10-11H,2,6-8H2,1,3-5H3;1H
InChIKeyRWQDYJMPUVDFDC-UHFFFAOYSA-N
XLogP-2.11
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 5-2.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride?
The IUPAC name of dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride (CID 87225550) is dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride.
What is the SMILES notation for dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride?
The canonical SMILES for dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride is C=C(C)C(=O)NC(CC)[N+](C)(C)CC1CO1.[Cl-].
What is the InChIKey of dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride?
The InChIKey is RWQDYJMPUVDFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.ClH/c1-6-11(13-12(15)9(2)3)14(4,5)7-10-8-16-10;/h10-11H,2,6-8H2,1,3-5H3;1H.
What are the key properties of dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride?
dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride has a molecular weight of 262.78 g/mol, XLogP of -2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride is sourced from PubChem (CID 87225550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).