[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

C16H33N4O2+ — CID 89186109

IUPAC[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CC(=O)NCCCN(C)C
InChIInChI=1S/C16H32N4O2/c1-14(2)16(22)18-10-8-12-20(5,6)13-15(21)17-9-7-11-19(3)4/h1,7-13H2,2-6H3,(H-,17,18,21,22)/p+1
InChIKeyJNPDHXRIHFZXGY-UHFFFAOYSA-O
MW313.47 g/mol
LogP0.21
Rot. Bonds11

About [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium

[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (PubChem CID 89186109) has the molecular formula C16H33N4O2+ and a molecular weight of 313.47 g/mol. Its IUPAC name is [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.

Molecular Properties

Compound Name[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
PubChem CID89186109
Molecular FormulaC16H33N4O2+
Molecular Weight313.47 g/mol
Exact Mass313.26
IUPAC Name[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
SMILESC=C(C)C(=O)NCCC[N+](C)(C)CC(=O)NCCCN(C)C
InChIInChI=1S/C16H32N4O2/c1-14(2)16(22)18-10-8-12-20(5,6)13-15(21)17-9-7-11-19(3)4/h1,7-13H2,2-6H3,(H-,17,18,21,22)/p+1
InChIKeyJNPDHXRIHFZXGY-UHFFFAOYSA-O
XLogP0.21
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium
CID 139878263
carboxymethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 3019214
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-octadecylazanium chloride
CID 139878262
N-[3-(dimethylamino)propyl]prop-2-enamide;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 175755238
N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;prop-1-ene
CID 91268844
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
CID 87318996
N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;2,3-dimethylbut-2-enamide
CID 139534789
azane;chloromethane;dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-(2-oxobut-3-enyl)azanium
CID 174955703
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
12-[dimethyl-(6-methyl-5-oxohept-6-enyl)azaniumyl]dodecyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium dibromide
CID 167613154
dimethyl-[8-(2-methylprop-2-enoylamino)octyl]-(3-sulfopropyl)azanium
CID 122622475
[3-[4-[2-[[2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]acetyl]amino]ethyl]piperazine-1,4-diium-1-yl]-2-hydroxypropyl]-trimethylazanium
CID 21026664

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The IUPAC name of [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium (CID 89186109) is [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium.
What is the SMILES notation for [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The canonical SMILES for [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is C=C(C)C(=O)NCCC[N+](C)(C)CC(=O)NCCCN(C)C.
What is the InChIKey of [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
The InChIKey is JNPDHXRIHFZXGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H32N4O2/c1-14(2)16(22)18-10-8-12-20(5,6)13-15(21)17-9-7-11-19(3)4/h1,7-13H2,2-6H3,(H-,17,18,21,22)/p+1.
What are the key properties of [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium?
[2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium has a molecular weight of 313.47 g/mol, XLogP of 0.21, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylamino)propylamino]-2-oxoethyl]-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium is sourced from PubChem (CID 89186109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).