dimethyl-(oxiran-2-ylmethyl)-propylazanium;prop-2-enamide;chloride

C11H23ClN2O2 — CID 87864128

IUPACdimethyl-(oxiran-2-ylmethyl)-propylazanium;prop-2-enamide;chloride
SMILESC=CC(N)=O.CCC[N+](C)(C)CC1CO1.[Cl-]
InChIInChI=1S/C8H18NO.C3H5NO.ClH/c1-4-5-9(2,3)6-8-7-10-8;1-2-3(4)5;/h8H,4-7H2,1-3H3;2H,1H2,(H2,4,5);1H/q+1;;/p-1
InChIKeyHYHSLZZEZHHCFC-UHFFFAOYSA-M
MW250.77 g/mol
LogP-2.47
Rot. Bonds5

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

dimethyl-(oxiran-2-ylmethyl)-propylazanium;prop-2-enamide;chloride (PubChem CID 87864128) has the molecular formula C11H23ClN2O2 and a molecular weight of 250.77 g/mol. Its IUPAC name is dimethyl-(oxiran-2-ylmethyl)-propylazanium;prop-2-enamide;chloride.

Molecular Properties

Compound Namedimethyl-(oxiran-2-ylmethyl)-propylazanium;prop-2-enamide;chloride
PubChem CID87864128
Molecular FormulaC11H23ClN2O2
Molecular Weight250.77 g/mol
Exact Mass250.14
IUPAC Namedimethyl-(oxiran-2-ylmethyl)-propylazanium;prop-2-enamide;chloride
SMILESC=CC(N)=O.CCC[N+](C)(C)CC1CO1.[Cl-]
InChIInChI=1S/C8H18NO.C3H5NO.ClH/c1-4-5-9(2,3)6-8-7-10-8;1-2-3(4)5;/h8H,4-7H2,1-3H3;2H,1H2,(H2,4,5);1H/q+1;;/p-1
InChIKeyHYHSLZZEZHHCFC-UHFFFAOYSA-M
XLogP-2.47
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.77
LogP ≤ 5-2.47
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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Related Compounds

Dimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride
CID 19707560
N-ethyl-N-(oxiran-2-ylmethyl)prop-2-enamide
CID 23508653
N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide
CID 87132405
Dimethyl-(oxiran-2-ylmethyl)-[1-(prop-2-enoylamino)propyl]azanium chloride
CID 87225554
Dimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride
CID 87225556
Dimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium
CID 87225557
Dimethyl-(oxiran-2-ylmethyl)-propylazanium;2-methylprop-2-enamide;chloride
CID 87641911
N-butyl-N-(oxiran-2-ylmethyl)prop-2-enamide
CID 88653418
Ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride
CID 141429352
dimethyl-(oxiran-2-ylmethyl)-propylazanium;N-methylprop-2-enamide;chloride
CID 160635037
Dimethyl-[3-methyl-3-(prop-2-enoylamino)butyl]-(oxiran-2-ylmethyl)azanium
CID 15182618
Ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium
CID 141429353

Frequently Asked Questions

What is the IUPAC name of dimethyl-(oxiran-2-ylmethyl)-propylazanium;prop-2-enamide;chloride?
The IUPAC name of dimethyl-(oxiran-2-ylmethyl)-propylazanium;prop-2-enamide;chloride (CID 87864128) is dimethyl-(oxiran-2-ylmethyl)-propylazanium;prop-2-enamide;chloride.
What is the SMILES notation for dimethyl-(oxiran-2-ylmethyl)-propylazanium;prop-2-enamide;chloride?
The canonical SMILES for dimethyl-(oxiran-2-ylmethyl)-propylazanium;prop-2-enamide;chloride is C=CC(N)=O.CCC[N+](C)(C)CC1CO1.[Cl-].
What is the InChIKey of dimethyl-(oxiran-2-ylmethyl)-propylazanium;prop-2-enamide;chloride?
The InChIKey is HYHSLZZEZHHCFC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO.C3H5NO.ClH/c1-4-5-9(2,3)6-8-7-10-8;1-2-3(4)5;/h8H,4-7H2,1-3H3;2H,1H2,(H2,4,5);1H/q+1;;/p-1.
What are the key properties of dimethyl-(oxiran-2-ylmethyl)-propylazanium;prop-2-enamide;chloride?
dimethyl-(oxiran-2-ylmethyl)-propylazanium;prop-2-enamide;chloride has a molecular weight of 250.77 g/mol, XLogP of -2.47, 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;prop-2-enamide;chloride is sourced from PubChem (CID 87864128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).