but-2-enoyl-dimethyl-(propylamino)azanium chloride

C9H19ClN2O — CID 88685820

IUPACbut-2-enoyl-dimethyl-(propylamino)azanium chloride
SMILESCC=CC(=O)[N+](C)(C)NCCC.[Cl-]
InChIInChI=1S/C9H19N2O.ClH/c1-5-7-9(12)11(3,4)10-8-6-2;/h5,7,10H,6,8H2,1-4H3;1H/q+1;/p-1
InChIKeySQCINDUMFMDZJW-UHFFFAOYSA-M
MW206.72 g/mol
LogP-1.92
Rot. Bonds4

About but-2-enoyl-dimethyl-(propylamino)azanium chloride

but-2-enoyl-dimethyl-(propylamino)azanium chloride (PubChem CID 88685820) has the molecular formula C9H19ClN2O and a molecular weight of 206.72 g/mol. Its IUPAC name is but-2-enoyl-dimethyl-(propylamino)azanium chloride.

Molecular Properties

Compound Namebut-2-enoyl-dimethyl-(propylamino)azanium chloride
PubChem CID88685820
Molecular FormulaC9H19ClN2O
Molecular Weight206.72 g/mol
Exact Mass206.12
IUPAC Namebut-2-enoyl-dimethyl-(propylamino)azanium chloride
SMILESCC=CC(=O)[N+](C)(C)NCCC.[Cl-]
InChIInChI=1S/C9H19N2O.ClH/c1-5-7-9(12)11(3,4)10-8-6-2;/h5,7,10H,6,8H2,1-4H3;1H/q+1;/p-1
InChIKeySQCINDUMFMDZJW-UHFFFAOYSA-M
XLogP-1.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.72
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 but-2-enoyl-dimethyl-(propylamino)azanium chloride?
The IUPAC name of but-2-enoyl-dimethyl-(propylamino)azanium chloride (CID 88685820) is but-2-enoyl-dimethyl-(propylamino)azanium chloride.
What is the SMILES notation for but-2-enoyl-dimethyl-(propylamino)azanium chloride?
The canonical SMILES for but-2-enoyl-dimethyl-(propylamino)azanium chloride is CC=CC(=O)[N+](C)(C)NCCC.[Cl-].
What is the InChIKey of but-2-enoyl-dimethyl-(propylamino)azanium chloride?
The InChIKey is SQCINDUMFMDZJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19N2O.ClH/c1-5-7-9(12)11(3,4)10-8-6-2;/h5,7,10H,6,8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of but-2-enoyl-dimethyl-(propylamino)azanium chloride?
but-2-enoyl-dimethyl-(propylamino)azanium chloride has a molecular weight of 206.72 g/mol, XLogP of -1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoyl-dimethyl-(propylamino)azanium chloride is sourced from PubChem (CID 88685820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).