dimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium

C11H21N2O2+ — CID 87225557

IUPACdimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CC1CO1
InChIInChI=1S/C11H20N2O2/c1-4-11(14)12-6-5-7-13(2,3)8-10-9-15-10/h4,10H,1,5-9H2,2-3H3/p+1
InChIKeyAZKPQQKTYCGFBG-UHFFFAOYSA-O
MW213.30 g/mol
LogP0.15
Rot. Bonds7

About dimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium

dimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium (PubChem CID 87225557) has the molecular formula C11H21N2O2+ and a molecular weight of 213.30 g/mol. Its IUPAC name is dimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Namedimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium
PubChem CID87225557
Molecular FormulaC11H21N2O2+
Molecular Weight213.30 g/mol
Exact Mass213.16
IUPAC Namedimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium
SMILESC=CC(=O)NCCC[N+](C)(C)CC1CO1
InChIInChI=1S/C11H20N2O2/c1-4-11(14)12-6-5-7-13(2,3)8-10-9-15-10/h4,10H,1,5-9H2,2-3H3/p+1
InChIKeyAZKPQQKTYCGFBG-UHFFFAOYSA-O
XLogP0.15
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

N-(oxiran-2-ylmethyl)prop-2-enamide
CID 23508675
[3-[Dimethyl-[3-(prop-2-enoylamino)propyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium
CID 18914827
Dimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride
CID 19707560
N-[2-[2-(dimethylamino)ethoxy]ethyl]prop-2-enamide
CID 20310793
N-[3-(diethylamino)-2-hydroxypropyl]prop-2-enamide
CID 20310799
N-ethyl-N-(oxiran-2-ylmethyl)prop-2-enamide
CID 23508653
N-[3-(dimethylamino)-2-hydroxypropyl]prop-2-enamide
CID 53728969
N-[3-[2-[methyl-[2-[3-(prop-2-enoylamino)propoxy]ethyl]amino]ethoxy]propyl]prop-2-enamide
CID 58435853
N-(2-butan-2-yloxyethyl)prop-2-enamide
CID 58805569
N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]prop-2-enamide
CID 87132405
N-[3-[bis(oxiran-2-ylmethyl)amino]propyl]-2-methylprop-2-enamide
CID 87132470
Dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride
CID 87225552

Frequently Asked Questions

What is the IUPAC name of dimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium?
The IUPAC name of dimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium (CID 87225557) is dimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium.
What is the SMILES notation for dimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium?
The canonical SMILES for dimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium is C=CC(=O)NCCC[N+](C)(C)CC1CO1.
What is the InChIKey of dimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium?
The InChIKey is AZKPQQKTYCGFBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2O2/c1-4-11(14)12-6-5-7-13(2,3)8-10-9-15-10/h4,10H,1,5-9H2,2-3H3/p+1.
What are the key properties of dimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium?
dimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium has a molecular weight of 213.30 g/mol, XLogP of 0.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 87225557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).