dimethyl-(oxiran-2-ylmethyl)-propylazanium;N-methylprop-2-enamide;chloride

C12H25ClN2O2 — CID 160635037

IUPACdimethyl-(oxiran-2-ylmethyl)-propylazanium;N-methylprop-2-enamide;chloride
SMILESC=CC(=O)NC.CCC[N+](C)(C)CC1CO1.[Cl-]
InChIInChI=1S/C8H18NO.C4H7NO.ClH/c1-4-5-9(2,3)6-8-7-10-8;1-3-4(6)5-2;/h8H,4-7H2,1-3H3;3H,1H2,2H3,(H,5,6);1H/q+1;;/p-1
InChIKeyBQABJIVPWDXYJD-UHFFFAOYSA-M
MW264.80 g/mol
LogP-2.21
Rot. Bonds5

About dimethyl-(oxiran-2-ylmethyl)-propylazanium;N-methylprop-2-enamide;chloride

dimethyl-(oxiran-2-ylmethyl)-propylazanium;N-methylprop-2-enamide;chloride (PubChem CID 160635037) has the molecular formula C12H25ClN2O2 and a molecular weight of 264.80 g/mol. Its IUPAC name is dimethyl-(oxiran-2-ylmethyl)-propylazanium;N-methylprop-2-enamide;chloride.

Molecular Properties

Compound Namedimethyl-(oxiran-2-ylmethyl)-propylazanium;N-methylprop-2-enamide;chloride
PubChem CID160635037
Molecular FormulaC12H25ClN2O2
Molecular Weight264.80 g/mol
Exact Mass264.16
IUPAC Namedimethyl-(oxiran-2-ylmethyl)-propylazanium;N-methylprop-2-enamide;chloride
SMILESC=CC(=O)NC.CCC[N+](C)(C)CC1CO1.[Cl-]
InChIInChI=1S/C8H18NO.C4H7NO.ClH/c1-4-5-9(2,3)6-8-7-10-8;1-3-4(6)5-2;/h8H,4-7H2,1-3H3;3H,1H2,2H3,(H,5,6);1H/q+1;;/p-1
InChIKeyBQABJIVPWDXYJD-UHFFFAOYSA-M
XLogP-2.21
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 5-2.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-(oxiran-2-ylmethyl)-propylazanium;N-methylprop-2-enamide;chloride?
The IUPAC name of dimethyl-(oxiran-2-ylmethyl)-propylazanium;N-methylprop-2-enamide;chloride (CID 160635037) is dimethyl-(oxiran-2-ylmethyl)-propylazanium;N-methylprop-2-enamide;chloride.
What is the SMILES notation for dimethyl-(oxiran-2-ylmethyl)-propylazanium;N-methylprop-2-enamide;chloride?
The canonical SMILES for dimethyl-(oxiran-2-ylmethyl)-propylazanium;N-methylprop-2-enamide;chloride is C=CC(=O)NC.CCC[N+](C)(C)CC1CO1.[Cl-].
What is the InChIKey of dimethyl-(oxiran-2-ylmethyl)-propylazanium;N-methylprop-2-enamide;chloride?
The InChIKey is BQABJIVPWDXYJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO.C4H7NO.ClH/c1-4-5-9(2,3)6-8-7-10-8;1-3-4(6)5-2;/h8H,4-7H2,1-3H3;3H,1H2,2H3,(H,5,6);1H/q+1;;/p-1.
What are the key properties of dimethyl-(oxiran-2-ylmethyl)-propylazanium;N-methylprop-2-enamide;chloride?
dimethyl-(oxiran-2-ylmethyl)-propylazanium;N-methylprop-2-enamide;chloride has a molecular weight of 264.80 g/mol, XLogP of -2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(oxiran-2-ylmethyl)-propylazanium;N-methylprop-2-enamide;chloride is sourced from PubChem (CID 160635037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).