[3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane

C17H41N3O2+2 — CID 160738294

IUPAC[3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane
SMILESC.C.C=C.C=C(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C
InChIInChI=1S/C13H28N3O2.C2H4.2CH4/c1-11(2)13(18)14-10-16(6,7)9-12(17)8-15(3,4)5;1-2;;/h12,17H,1,8-10H2,2-7H3;1-2H2;2*1H4/q+1;;;/p+1
InChIKeyRVFWKKCENDMGPR-UHFFFAOYSA-O
MW319.53 g/mol
LogP1.85
Rot. Bonds7

About [3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane

[3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane (PubChem CID 160738294) has the molecular formula C17H41N3O2+2 and a molecular weight of 319.53 g/mol. Its IUPAC name is [3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane.

Molecular Properties

Compound Name[3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane
PubChem CID160738294
Molecular FormulaC17H41N3O2+2
Molecular Weight319.53 g/mol
Exact Mass319.32
IUPAC Name[3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane
SMILESC.C.C=C.C=C(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C
InChIInChI=1S/C13H28N3O2.C2H4.2CH4/c1-11(2)13(18)14-10-16(6,7)9-12(17)8-15(3,4)5;1-2;;/h12,17H,1,8-10H2,2-7H3;1-2H2;2*1H4/q+1;;;/p+1
InChIKeyRVFWKKCENDMGPR-UHFFFAOYSA-O
XLogP1.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.53
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

[3-[dimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium
CID 138394841
dimethyl-[(2-methylprop-2-enoylamino)methyl]-propylazanium bromide
CID 87673706
trimethyl-[2-methyl-3-(2-methylprop-2-enoylamino)propyl]azanium
CID 87943190
[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027381
[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027380
trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;hydroiodide
CID 118388931
[(4-carboxy-2,2-dimethylhexanoyl)amino]methyl-[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazanium
CID 59821821
N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 159380399
[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
CID 140876303
3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate
CID 134346705
[2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide
CID 140876270
hydron;N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 87755917

Frequently Asked Questions

What is the IUPAC name of [3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane?
The IUPAC name of [3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane (CID 160738294) is [3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane.
What is the SMILES notation for [3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane?
The canonical SMILES for [3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane is C.C.C=C.C=C(C)C(=O)NC[N+](C)(C)CC(O)C[N+](C)(C)C.
What is the InChIKey of [3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane?
The InChIKey is RVFWKKCENDMGPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H28N3O2.C2H4.2CH4/c1-11(2)13(18)14-10-16(6,7)9-12(17)8-15(3,4)5;1-2;;/h12,17H,1,8-10H2,2-7H3;1-2H2;2*1H4/q+1;;;/p+1.
What are the key properties of [3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane?
[3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane has a molecular weight of 319.53 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane is sourced from PubChem (CID 160738294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).