4-carbamoylpent-4-enyl(trimethyl)azanium chloride

C9H19ClN2O — CID 87147235

IUPAC4-carbamoylpent-4-enyl(trimethyl)azanium chloride
SMILESC=C(CCC[N+](C)(C)C)C(N)=O.[Cl-]
InChIInChI=1S/C9H18N2O.ClH/c1-8(9(10)12)6-5-7-11(2,3)4;/h1,5-7H2,2-4H3,(H-,10,12);1H
InChIKeyYYWNXJKMAJYRSP-UHFFFAOYSA-N
MW206.72 g/mol
LogP-2.48
Rot. Bonds5

About 4-carbamoylpent-4-enyl(trimethyl)azanium chloride

4-carbamoylpent-4-enyl(trimethyl)azanium chloride (PubChem CID 87147235) has the molecular formula C9H19ClN2O and a molecular weight of 206.72 g/mol. Its IUPAC name is 4-carbamoylpent-4-enyl(trimethyl)azanium chloride.

Molecular Properties

Compound Name4-carbamoylpent-4-enyl(trimethyl)azanium chloride
PubChem CID87147235
Molecular FormulaC9H19ClN2O
Molecular Weight206.72 g/mol
Exact Mass206.12
IUPAC Name4-carbamoylpent-4-enyl(trimethyl)azanium chloride
SMILESC=C(CCC[N+](C)(C)C)C(N)=O.[Cl-]
InChIInChI=1S/C9H18N2O.ClH/c1-8(9(10)12)6-5-7-11(2,3)4;/h1,5-7H2,2-4H3,(H-,10,12);1H
InChIKeyYYWNXJKMAJYRSP-UHFFFAOYSA-N
XLogP-2.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.72
LogP ≤ 5-2.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 4-carbamoylpent-4-enyl(trimethyl)azanium chloride?
The IUPAC name of 4-carbamoylpent-4-enyl(trimethyl)azanium chloride (CID 87147235) is 4-carbamoylpent-4-enyl(trimethyl)azanium chloride.
What is the SMILES notation for 4-carbamoylpent-4-enyl(trimethyl)azanium chloride?
The canonical SMILES for 4-carbamoylpent-4-enyl(trimethyl)azanium chloride is C=C(CCC[N+](C)(C)C)C(N)=O.[Cl-].
What is the InChIKey of 4-carbamoylpent-4-enyl(trimethyl)azanium chloride?
The InChIKey is YYWNXJKMAJYRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O.ClH/c1-8(9(10)12)6-5-7-11(2,3)4;/h1,5-7H2,2-4H3,(H-,10,12);1H.
What are the key properties of 4-carbamoylpent-4-enyl(trimethyl)azanium chloride?
4-carbamoylpent-4-enyl(trimethyl)azanium chloride has a molecular weight of 206.72 g/mol, XLogP of -2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamoylpent-4-enyl(trimethyl)azanium chloride is sourced from PubChem (CID 87147235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).