dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium

C19H36N3O2+ — CID 134927068

IUPACdimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium
SMILESC=C(C)C(=O)NC(C)(C)CC[N+](C)(C)CCC(=O)N1CCCCC1
InChIInChI=1S/C19H35N3O2/c1-16(2)18(24)20-19(3,4)11-15-22(5,6)14-10-17(23)21-12-8-7-9-13-21/h1,7-15H2,2-6H3/p+1
InChIKeyXZKZPRQEUBQQPK-UHFFFAOYSA-O
MW338.52 g/mol
LogP2.33
Rot. Bonds8

About dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium

dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium (PubChem CID 134927068) has the molecular formula C19H36N3O2+ and a molecular weight of 338.52 g/mol. Its IUPAC name is dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium
PubChem CID134927068
Molecular FormulaC19H36N3O2+
Molecular Weight338.52 g/mol
Exact Mass338.28
IUPAC Namedimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium
SMILESC=C(C)C(=O)NC(C)(C)CC[N+](C)(C)CCC(=O)N1CCCCC1
InChIInChI=1S/C19H35N3O2/c1-16(2)18(24)20-19(3,4)11-15-22(5,6)14-10-17(23)21-12-8-7-9-13-21/h1,7-15H2,2-6H3/p+1
InChIKeyXZKZPRQEUBQQPK-UHFFFAOYSA-O
XLogP2.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-morpholin-4-yl-3-oxopropyl)azanium chloride
CID 134927069
dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride
CID 134927050
[3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium
CID 134926939
1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
[3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid
CID 87771282
5-hydroxy-5-methyl-1-pyrrolidin-1-ylhexan-1-one
CID 170029920
1-tert-butyl-3-(3-oxo-3-piperidin-1-ylpropyl)urea
CID 115692831
4-hydroxy-1-pyrrolidin-1-ylpentan-1-one
CID 54374776
1-(azepan-1-yl)-2-(2-methylpentan-2-ylamino)ethanone
CID 113229337
2-methyl-2-(5-oxo-5-piperidin-1-ylpentyl)propanedioic acid
CID 67908804
1,3-bis(azepan-1-yl)propane-1,3-dione
CID 108952660
1-(azetidin-1-yl)-3-methylbut-3-en-1-one
CID 155738166

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium?
The IUPAC name of dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium (CID 134927068) is dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium.
What is the SMILES notation for dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium?
The canonical SMILES for dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium is C=C(C)C(=O)NC(C)(C)CC[N+](C)(C)CCC(=O)N1CCCCC1.
What is the InChIKey of dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium?
The InChIKey is XZKZPRQEUBQQPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H35N3O2/c1-16(2)18(24)20-19(3,4)11-15-22(5,6)14-10-17(23)21-12-8-7-9-13-21/h1,7-15H2,2-6H3/p+1.
What are the key properties of dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium?
dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium has a molecular weight of 338.52 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium is sourced from PubChem (CID 134927068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).