trimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium chloride

C11H23ClN2O — CID 19348921

IUPACtrimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium chloride
SMILESC=CC(=O)NC(C)C(CC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C11H22N2O.ClH/c1-7-10(13(4,5)6)9(3)12-11(14)8-2;/h8-10H,2,7H2,1,3-6H3;1H
InChIKeyJNQNGQZWTBJMCJ-UHFFFAOYSA-N
MW234.77 g/mol
LogP-1.83
Rot. Bonds5

About trimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium chloride

trimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium chloride (PubChem CID 19348921) has the molecular formula C11H23ClN2O and a molecular weight of 234.77 g/mol. Its IUPAC name is trimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium chloride
PubChem CID19348921
Molecular FormulaC11H23ClN2O
Molecular Weight234.77 g/mol
Exact Mass234.15
IUPAC Nametrimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium chloride
SMILESC=CC(=O)NC(C)C(CC)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C11H22N2O.ClH/c1-7-10(13(4,5)6)9(3)12-11(14)8-2;/h8-10H,2,7H2,1,3-6H3;1H
InChIKeyJNQNGQZWTBJMCJ-UHFFFAOYSA-N
XLogP-1.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.77
LogP ≤ 5-1.83
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 trimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium chloride?
The IUPAC name of trimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium chloride (CID 19348921) is trimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium chloride.
What is the SMILES notation for trimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium chloride?
The canonical SMILES for trimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium chloride is C=CC(=O)NC(C)C(CC)[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium chloride?
The InChIKey is JNQNGQZWTBJMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O.ClH/c1-7-10(13(4,5)6)9(3)12-11(14)8-2;/h8-10H,2,7H2,1,3-6H3;1H.
What are the key properties of trimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium chloride?
trimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium chloride has a molecular weight of 234.77 g/mol, XLogP of -1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium chloride is sourced from PubChem (CID 19348921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).