dimethyl-(prop-2-enoylamino)-propylazanium chloride

C8H17ClN2O — CID 87842556

IUPACdimethyl-(prop-2-enoylamino)-propylazanium chloride
SMILESC=CC(=O)N[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C8H16N2O.ClH/c1-5-7-10(3,4)9-8(11)6-2;/h6H,2,5,7H2,1,3-4H3;1H
InChIKeyQVAVVNGSPGFVFI-UHFFFAOYSA-N
MW192.69 g/mol
LogP-2.31
Rot. Bonds4

About dimethyl-(prop-2-enoylamino)-propylazanium chloride

dimethyl-(prop-2-enoylamino)-propylazanium chloride (PubChem CID 87842556) has the molecular formula C8H17ClN2O and a molecular weight of 192.69 g/mol. Its IUPAC name is dimethyl-(prop-2-enoylamino)-propylazanium chloride.

Molecular Properties

Compound Namedimethyl-(prop-2-enoylamino)-propylazanium chloride
PubChem CID87842556
Molecular FormulaC8H17ClN2O
Molecular Weight192.69 g/mol
Exact Mass192.10
IUPAC Namedimethyl-(prop-2-enoylamino)-propylazanium chloride
SMILESC=CC(=O)N[N+](C)(C)CCC.[Cl-]
InChIInChI=1S/C8H16N2O.ClH/c1-5-7-10(3,4)9-8(11)6-2;/h6H,2,5,7H2,1,3-4H3;1H
InChIKeyQVAVVNGSPGFVFI-UHFFFAOYSA-N
XLogP-2.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 5-2.31
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 dimethyl-(prop-2-enoylamino)-propylazanium chloride?
The IUPAC name of dimethyl-(prop-2-enoylamino)-propylazanium chloride (CID 87842556) is dimethyl-(prop-2-enoylamino)-propylazanium chloride.
What is the SMILES notation for dimethyl-(prop-2-enoylamino)-propylazanium chloride?
The canonical SMILES for dimethyl-(prop-2-enoylamino)-propylazanium chloride is C=CC(=O)N[N+](C)(C)CCC.[Cl-].
What is the InChIKey of dimethyl-(prop-2-enoylamino)-propylazanium chloride?
The InChIKey is QVAVVNGSPGFVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O.ClH/c1-5-7-10(3,4)9-8(11)6-2;/h6H,2,5,7H2,1,3-4H3;1H.
What are the key properties of dimethyl-(prop-2-enoylamino)-propylazanium chloride?
dimethyl-(prop-2-enoylamino)-propylazanium chloride has a molecular weight of 192.69 g/mol, XLogP of -2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(prop-2-enoylamino)-propylazanium chloride is sourced from PubChem (CID 87842556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).