dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride

C17H34ClN3O2 — CID 134927050

IUPACdimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride
SMILESC=C(C)C(=O)NC(C)(C)CC[N+](C)(C)CCC(=O)NC(C)C.[Cl-]
InChIInChI=1S/C17H33N3O2.ClH/c1-13(2)16(22)19-17(5,6)10-12-20(7,8)11-9-15(21)18-14(3)4;/h14H,1,9-12H2,2-8H3,(H-,18,19,21,22);1H
InChIKeyNLJUCEUNXJLXJV-UHFFFAOYSA-N
MW347.93 g/mol
LogP-1.16
Rot. Bonds9

About dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride

dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride (PubChem CID 134927050) has the molecular formula C17H34ClN3O2 and a molecular weight of 347.93 g/mol. Its IUPAC name is dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride
PubChem CID134927050
Molecular FormulaC17H34ClN3O2
Molecular Weight347.93 g/mol
Exact Mass347.23
IUPAC Namedimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride
SMILESC=C(C)C(=O)NC(C)(C)CC[N+](C)(C)CCC(=O)NC(C)C.[Cl-]
InChIInChI=1S/C17H33N3O2.ClH/c1-13(2)16(22)19-17(5,6)10-12-20(7,8)11-9-15(21)18-14(3)4;/h14H,1,9-12H2,2-8H3,(H-,18,19,21,22);1H
InChIKeyNLJUCEUNXJLXJV-UHFFFAOYSA-N
XLogP-1.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.93
LogP ≤ 5-1.16
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

[3-(ethylamino)-3-oxopropyl]-dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]azanium
CID 134926939
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
[3-methyl-3-(2-methylprop-2-enoylamino)butyl]phosphonic acid
CID 87771282
7-(2-methylprop-2-enoylamino)-N-propan-2-ylheptanamide
CID 88906929
dimethyl-[2-methyl-2-(2-methylprop-2-enoylamino)propyl]-(3-trimethoxysilylpropyl)azanium chloride
CID 22134284
magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate)
CID 122612533
3-methyl-N-propan-2-ylbut-3-enamide
CID 59532905
N'-tert-butyl-N-propan-2-ylundecanediamide
CID 161329550
[1-hydroxy-1-(2-methylprop-2-enoylamino)propyl]-trimethylazanium chloride
CID 87578260
3-[(2-methylpropan-2-yl)oxyamino]-N-propan-2-ylpropanamide
CID 82723324
N,N'-di(propan-2-yl)decanediamide
CID 58997511

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride?
The IUPAC name of dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride (CID 134927050) is dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride.
What is the SMILES notation for dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride?
The canonical SMILES for dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride is C=C(C)C(=O)NC(C)(C)CC[N+](C)(C)CCC(=O)NC(C)C.[Cl-].
What is the InChIKey of dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride?
The InChIKey is NLJUCEUNXJLXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2.ClH/c1-13(2)16(22)19-17(5,6)10-12-20(7,8)11-9-15(21)18-14(3)4;/h14H,1,9-12H2,2-8H3,(H-,18,19,21,22);1H.
What are the key properties of dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride?
dimethyl-[3-methyl-3-(2-methylprop-2-enoylamino)butyl]-[3-oxo-3-(propan-2-ylamino)propyl]azanium chloride has a molecular weight of 347.93 g/mol, XLogP of -1.16, 9 rotatable bonds, 2 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-(propan-2-ylamino)propyl]azanium chloride is sourced from PubChem (CID 134927050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).