[3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium

C16H32N3O2+ — CID 134926939

IUPAC[3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium
SMILESC=C(C)C(=O)NC(C)(C)CC[N+](C)(C)CCC(=O)NCC
InChIInChI=1S/C16H31N3O2/c1-8-17-14(20)9-11-19(6,7)12-10-16(4,5)18-15(21)13(2)3/h2,8-12H2,1,3-7H3,(H-,17,18,20,21)/p+1
InChIKeyXKHPSJKFJIRPAC-UHFFFAOYSA-O
MW298.45 g/mol
LogP1.45
Rot. Bonds9

About [3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium

[3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium (PubChem CID 134926939) has the molecular formula C16H32N3O2+ and a molecular weight of 298.45 g/mol. Its IUPAC name is [3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium.

Molecular Properties

Compound Name[3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium
PubChem CID134926939
Molecular FormulaC16H32N3O2+
Molecular Weight298.45 g/mol
Exact Mass298.25
IUPAC Name[3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium
SMILESC=C(C)C(=O)NC(C)(C)CC[N+](C)(C)CCC(=O)NCC
InChIInChI=1S/C16H31N3O2/c1-8-17-14(20)9-11-19(6,7)12-10-16(4,5)18-15(21)13(2)3/h2,8-12H2,1,3-7H3,(H-,17,18,20,21)/p+1
InChIKeyXKHPSJKFJIRPAC-UHFFFAOYSA-O
XLogP1.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 51.45
H-Bond Donors ≤ 52
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-oxo-3-(propan-2-ylamino)propyl]azanium chloride
CID 134927050
dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-oxo-3-piperidin-1-ylpropyl)azanium
CID 134927068
dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-(3-morpholin-4-yl-3-oxopropyl)azanium chloride
CID 134927069
N-[3-(ethylamino)-3-oxopropyl]-2-methylprop-2-enamide
CID 87413297
[3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid
CID 87771282
dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]-(3-trimethoxysilylpropyl)azanium chloride
CID 22134284
N-ethyl-5,5-dimethylhexanamide
CID 121264886
[1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium
CID 87578261
dimethyl-[(2-methylprop-2-enoylamino)methyl]-propylazanium bromide
CID 87673706
[1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride
CID 87578260
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
CID 87318996
magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate)
CID 122612533

Frequently Asked Questions

What is the IUPAC name of [3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium?
The IUPAC name of [3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium (CID 134926939) is [3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium.
What is the SMILES notation for [3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium?
The canonical SMILES for [3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium is C=C(C)C(=O)NC(C)(C)CC[N+](C)(C)CCC(=O)NCC.
What is the InChIKey of [3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium?
The InChIKey is XKHPSJKFJIRPAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H31N3O2/c1-8-17-14(20)9-11-19(6,7)12-10-16(4,5)18-15(21)13(2)3/h2,8-12H2,1,3-7H3,(H-,17,18,20,21)/p+1.
What are the key properties of [3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium?
[3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium has a molecular weight of 298.45 g/mol, XLogP of 1.45, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium is sourced from PubChem (CID 134926939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).