trimethyl-[(prop-2-enoylamino)methyl]azanium chloride

C7H15ClN2O — CID 3016466

IUPACtrimethyl-[(prop-2-enoylamino)methyl]azanium chloride
SMILESC=CC(=O)NC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C7H14N2O.ClH/c1-5-7(10)8-6-9(2,3)4;/h5H,1,6H2,2-4H3;1H
InChIKeyZQYKGADTDCTWSZ-UHFFFAOYSA-N
MW178.66 g/mol
LogP-3.04
Rot. Bonds3

About trimethyl-[(prop-2-enoylamino)methyl]azanium chloride

trimethyl-[(prop-2-enoylamino)methyl]azanium chloride (PubChem CID 3016466) has the molecular formula C7H15ClN2O and a molecular weight of 178.66 g/mol. Its IUPAC name is trimethyl-[(prop-2-enoylamino)methyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[(prop-2-enoylamino)methyl]azanium chloride
PubChem CID3016466
Molecular FormulaC7H15ClN2O
Molecular Weight178.66 g/mol
Exact Mass178.09
IUPAC Nametrimethyl-[(prop-2-enoylamino)methyl]azanium chloride
SMILESC=CC(=O)NC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C7H14N2O.ClH/c1-5-7(10)8-6-9(2,3)4;/h5H,1,6H2,2-4H3;1H
InChIKeyZQYKGADTDCTWSZ-UHFFFAOYSA-N
XLogP-3.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 5-3.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[(prop-2-enoylamino)methyl]azanium chloride?
The IUPAC name of trimethyl-[(prop-2-enoylamino)methyl]azanium chloride (CID 3016466) is trimethyl-[(prop-2-enoylamino)methyl]azanium chloride.
What is the SMILES notation for trimethyl-[(prop-2-enoylamino)methyl]azanium chloride?
The canonical SMILES for trimethyl-[(prop-2-enoylamino)methyl]azanium chloride is C=CC(=O)NC[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[(prop-2-enoylamino)methyl]azanium chloride?
The InChIKey is ZQYKGADTDCTWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O.ClH/c1-5-7(10)8-6-9(2,3)4;/h5H,1,6H2,2-4H3;1H.
What are the key properties of trimethyl-[(prop-2-enoylamino)methyl]azanium chloride?
trimethyl-[(prop-2-enoylamino)methyl]azanium chloride has a molecular weight of 178.66 g/mol, XLogP of -3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(prop-2-enoylamino)methyl]azanium chloride is sourced from PubChem (CID 3016466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).