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

C11H21ClN2O2 — CID 87225554

IUPACdimethyl-(oxiran-2-ylmethyl)-[1-(prop-2-enoylamino)propyl]azanium chloride
SMILESC=CC(=O)NC(CC)[N+](C)(C)CC1CO1.[Cl-]
InChIInChI=1S/C11H20N2O2.ClH/c1-5-10(12-11(14)6-2)13(3,4)7-9-8-15-9;/h6,9-10H,2,5,7-8H2,1,3-4H3;1H
InChIKeyBKXIPJIJWPXAPW-UHFFFAOYSA-N
MW248.75 g/mol
LogP-2.50
Rot. Bonds6

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

dimethyl-(oxiran-2-ylmethyl)-[1-(prop-2-enoylamino)propyl]azanium chloride (PubChem CID 87225554) has the molecular formula C11H21ClN2O2 and a molecular weight of 248.75 g/mol. Its IUPAC name is dimethyl-(oxiran-2-ylmethyl)-[1-(prop-2-enoylamino)propyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-(oxiran-2-ylmethyl)-[1-(prop-2-enoylamino)propyl]azanium chloride
PubChem CID87225554
Molecular FormulaC11H21ClN2O2
Molecular Weight248.75 g/mol
Exact Mass248.13
IUPAC Namedimethyl-(oxiran-2-ylmethyl)-[1-(prop-2-enoylamino)propyl]azanium chloride
SMILESC=CC(=O)NC(CC)[N+](C)(C)CC1CO1.[Cl-]
InChIInChI=1S/C11H20N2O2.ClH/c1-5-10(12-11(14)6-2)13(3,4)7-9-8-15-9;/h6,9-10H,2,5,7-8H2,1,3-4H3;1H
InChIKeyBKXIPJIJWPXAPW-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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Frequently Asked Questions

What is the IUPAC name of dimethyl-(oxiran-2-ylmethyl)-[1-(prop-2-enoylamino)propyl]azanium chloride?
The IUPAC name of dimethyl-(oxiran-2-ylmethyl)-[1-(prop-2-enoylamino)propyl]azanium chloride (CID 87225554) is dimethyl-(oxiran-2-ylmethyl)-[1-(prop-2-enoylamino)propyl]azanium chloride.
What is the SMILES notation for dimethyl-(oxiran-2-ylmethyl)-[1-(prop-2-enoylamino)propyl]azanium chloride?
The canonical SMILES for dimethyl-(oxiran-2-ylmethyl)-[1-(prop-2-enoylamino)propyl]azanium chloride is C=CC(=O)NC(CC)[N+](C)(C)CC1CO1.[Cl-].
What is the InChIKey of dimethyl-(oxiran-2-ylmethyl)-[1-(prop-2-enoylamino)propyl]azanium chloride?
The InChIKey is BKXIPJIJWPXAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2.ClH/c1-5-10(12-11(14)6-2)13(3,4)7-9-8-15-9;/h6,9-10H,2,5,7-8H2,1,3-4H3;1H.
What are the key properties of dimethyl-(oxiran-2-ylmethyl)-[1-(prop-2-enoylamino)propyl]azanium chloride?
dimethyl-(oxiran-2-ylmethyl)-[1-(prop-2-enoylamino)propyl]azanium 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-ylmethyl)-[1-(prop-2-enoylamino)propyl]azanium chloride is sourced from PubChem (CID 87225554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).