ethyl-dimethyl-(prop-2-enoylamino)azanium chloride

C7H15ClN2O — CID 87455336

IUPACethyl-dimethyl-(prop-2-enoylamino)azanium chloride
SMILESC=CC(=O)N[N+](C)(C)CC.[Cl-]
InChIInChI=1S/C7H14N2O.ClH/c1-5-7(10)8-9(3,4)6-2;/h5H,1,6H2,2-4H3;1H
InChIKeyGSITYYLMWDYEMW-UHFFFAOYSA-N
MW178.66 g/mol
LogP-2.70
Rot. Bonds3

About ethyl-dimethyl-(prop-2-enoylamino)azanium chloride

ethyl-dimethyl-(prop-2-enoylamino)azanium chloride (PubChem CID 87455336) has the molecular formula C7H15ClN2O and a molecular weight of 178.66 g/mol. Its IUPAC name is ethyl-dimethyl-(prop-2-enoylamino)azanium chloride.

Molecular Properties

Compound Nameethyl-dimethyl-(prop-2-enoylamino)azanium chloride
PubChem CID87455336
Molecular FormulaC7H15ClN2O
Molecular Weight178.66 g/mol
Exact Mass178.09
IUPAC Nameethyl-dimethyl-(prop-2-enoylamino)azanium chloride
SMILESC=CC(=O)N[N+](C)(C)CC.[Cl-]
InChIInChI=1S/C7H14N2O.ClH/c1-5-7(10)8-9(3,4)6-2;/h5H,1,6H2,2-4H3;1H
InChIKeyGSITYYLMWDYEMW-UHFFFAOYSA-N
XLogP-2.70
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 ≤ 5-2.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-(prop-2-enoylamino)azanium chloride?
The IUPAC name of ethyl-dimethyl-(prop-2-enoylamino)azanium chloride (CID 87455336) is ethyl-dimethyl-(prop-2-enoylamino)azanium chloride.
What is the SMILES notation for ethyl-dimethyl-(prop-2-enoylamino)azanium chloride?
The canonical SMILES for ethyl-dimethyl-(prop-2-enoylamino)azanium chloride is C=CC(=O)N[N+](C)(C)CC.[Cl-].
What is the InChIKey of ethyl-dimethyl-(prop-2-enoylamino)azanium chloride?
The InChIKey is GSITYYLMWDYEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O.ClH/c1-5-7(10)8-9(3,4)6-2;/h5H,1,6H2,2-4H3;1H.
What are the key properties of ethyl-dimethyl-(prop-2-enoylamino)azanium chloride?
ethyl-dimethyl-(prop-2-enoylamino)azanium chloride has a molecular weight of 178.66 g/mol, XLogP of -2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-(prop-2-enoylamino)azanium chloride is sourced from PubChem (CID 87455336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).