[2-(butylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride

C13H25ClN2O — CID 88622446

IUPAC[2-(butylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](C)(CC=C)CC(=O)NCCCC.[Cl-]
InChIInChI=1S/C13H24N2O.ClH/c1-5-8-9-14-13(16)12-15(4,10-6-2)11-7-3;/h6-7H,2-3,5,8-12H2,1,4H3;1H
InChIKeyWLRNMCLOBGAICG-UHFFFAOYSA-N
MW260.81 g/mol
LogP-1.27
Rot. Bonds9

About [2-(butylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride

[2-(butylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride (PubChem CID 88622446) has the molecular formula C13H25ClN2O and a molecular weight of 260.81 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride
PubChem CID88622446
Molecular FormulaC13H25ClN2O
Molecular Weight260.81 g/mol
Exact Mass260.17
IUPAC Name[2-(butylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride
SMILESC=CC[N+](C)(CC=C)CC(=O)NCCCC.[Cl-]
InChIInChI=1S/C13H24N2O.ClH/c1-5-8-9-14-13(16)12-15(4,10-6-2)11-7-3;/h6-7H,2-3,5,8-12H2,1,4H3;1H
InChIKeyWLRNMCLOBGAICG-UHFFFAOYSA-N
XLogP-1.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.81
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride?
The IUPAC name of [2-(butylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride (CID 88622446) is [2-(butylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride?
The canonical SMILES for [2-(butylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride is C=CC[N+](C)(CC=C)CC(=O)NCCCC.[Cl-].
What is the InChIKey of [2-(butylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride?
The InChIKey is WLRNMCLOBGAICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O.ClH/c1-5-8-9-14-13(16)12-15(4,10-6-2)11-7-3;/h6-7H,2-3,5,8-12H2,1,4H3;1H.
What are the key properties of [2-(butylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride?
[2-(butylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride has a molecular weight of 260.81 g/mol, XLogP of -1.27, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl]-methyl-bis(prop-2-enyl)azanium chloride is sourced from PubChem (CID 88622446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).