dimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride

C11H21ClN2O2 — CID 19707560

IUPACdimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride
SMILESC=CC(=O)NC(C1CO1)[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C11H20N2O2.ClH/c1-5-7-13(3,4)11(9-8-15-9)12-10(14)6-2;/h6,9,11H,2,5,7-8H2,1,3-4H3;1H
InChIKeyNTULNBNENTUVBK-UHFFFAOYSA-N
MW248.75 g/mol
LogP-2.50
Rot. Bonds6

About dimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride

dimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride (PubChem CID 19707560) has the molecular formula C11H21ClN2O2 and a molecular weight of 248.75 g/mol. Its IUPAC name is dimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride.

Molecular Properties

Compound Namedimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride
PubChem CID19707560
Molecular FormulaC11H21ClN2O2
Molecular Weight248.75 g/mol
Exact Mass248.13
IUPAC Namedimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride
SMILESC=CC(=O)NC(C1CO1)[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C11H20N2O2.ClH/c1-5-7-13(3,4)11(9-8-15-9)12-10(14)6-2;/h6,9,11H,2,5,7-8H2,1,3-4H3;1H
InChIKeyNTULNBNENTUVBK-UHFFFAOYSA-N
XLogP-2.50
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 5-2.50
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'}

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Related Compounds

[2-Hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride
CID 19836215
[2-Hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium
CID 19836216
Dimethyl-[1-(2-methylprop-2-enoylamino)propyl]-(oxiran-2-ylmethyl)azanium chloride
CID 87225550
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
1-Methyl-1-(oxiran-2-ylmethyl)-3-prop-2-enylurea
CID 87430258
Dimethyl-(oxiran-2-ylmethyl)-propylazanium;prop-2-enamide;chloride
CID 87864128
[3-[Dimethyl(propyl)azaniumyl]-2-hydroxy-3-(prop-2-enoylamino)propyl]-trimethylazanium dichloride
CID 88377708
Ethyl-methyl-(oxiran-2-ylmethyl)-[3-(prop-2-enoylamino)propyl]azanium chloride
CID 141429352
N-[(2-ethylmorpholin-4-yl)methyl]prop-2-enamide
CID 156693084
dimethyl-(oxiran-2-ylmethyl)-propylazanium;N-methylprop-2-enamide;chloride
CID 160635037

Frequently Asked Questions

What is the IUPAC name of dimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride?
The IUPAC name of dimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride (CID 19707560) is dimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride.
What is the SMILES notation for dimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride?
The canonical SMILES for dimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride is C=CC(=O)NC(C1CO1)[N+](C)(C)CCC.[Cl-].
What is the InChIKey of dimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride?
The InChIKey is NTULNBNENTUVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2.ClH/c1-5-7-13(3,4)11(9-8-15-9)12-10(14)6-2;/h6,9,11H,2,5,7-8H2,1,3-4H3;1H.
What are the key properties of dimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride?
dimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride has a molecular weight of 248.75 g/mol, XLogP of -2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[oxiran-2-yl-(prop-2-enoylamino)methyl]-propylazanium chloride is sourced from PubChem (CID 19707560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).