bis(2-hydroxyethyl)-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride

C12H25ClN2O3 — CID 87265179

IUPACbis(2-hydroxyethyl)-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
SMILESC=C(C)C(=O)NCCC[N+](C)(CCO)CCO.[Cl-]
InChIInChI=1S/C12H24N2O3.ClH/c1-11(2)12(17)13-5-4-6-14(3,7-9-15)8-10-16;/h15-16H,1,4-10H2,2-3H3;1H
InChIKeyWLIQNTQXLNWZRH-UHFFFAOYSA-N
MW280.80 g/mol
LogP-3.50
Rot. Bonds9

About bis(2-hydroxyethyl)-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride

bis(2-hydroxyethyl)-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride (PubChem CID 87265179) has the molecular formula C12H25ClN2O3 and a molecular weight of 280.80 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
PubChem CID87265179
Molecular FormulaC12H25ClN2O3
Molecular Weight280.80 g/mol
Exact Mass280.16
IUPAC Namebis(2-hydroxyethyl)-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
SMILESC=C(C)C(=O)NCCC[N+](C)(CCO)CCO.[Cl-]
InChIInChI=1S/C12H24N2O3.ClH/c1-11(2)12(17)13-5-4-6-14(3,7-9-15)8-10-16;/h15-16H,1,4-10H2,2-3H3;1H
InChIKeyWLIQNTQXLNWZRH-UHFFFAOYSA-N
XLogP-3.50
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 5-3.50
H-Bond Donors ≤ 53
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

Methacrylamidopropyltrimethylammonium chloride
CID 106428
N-(2-hydroxypropyl)methacrylamide
CID 38622
N-(2-Hydroxyethyl)methacrylamide
CID 10197699
1-Propanaminium, 3-chloro-2-hydroxy-N,N-dimethyl-N-(3-((2-methyl-1-oxo-2-propen-1-yl)amino)propyl)-, chloride (1:1)
CID 116860
N,N'-Bis(2-hydroxyethyl)-N'-acryloyl-1,3-diaminopropane
CID 131338
N-(1-Hydroxybutan-2-yl)-2-methylprop-2-enamide
CID 12051523
N,N'-(2-hydroxypropane-1,3-diyl)bis(2-methylprop-2-enamide)
CID 20205156
Trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
1-Propanaminium, N-(2-hydroxyethyl)-N,N-dimethyl-3-((2-methyl-1-oxo-2-propen-1-yl)amino)-, acetate (1:1)
CID 172680
Bis-quaternary methacrylamide monomer
CID 138394840
Ethenol;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;chloride
CID 87126587
2-Hydroxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 172681

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride?
The IUPAC name of bis(2-hydroxyethyl)-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride (CID 87265179) is bis(2-hydroxyethyl)-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride.
What is the SMILES notation for bis(2-hydroxyethyl)-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride?
The canonical SMILES for bis(2-hydroxyethyl)-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride is C=C(C)C(=O)NCCC[N+](C)(CCO)CCO.[Cl-].
What is the InChIKey of bis(2-hydroxyethyl)-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride?
The InChIKey is WLIQNTQXLNWZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3.ClH/c1-11(2)12(17)13-5-4-6-14(3,7-9-15)8-10-16;/h15-16H,1,4-10H2,2-3H3;1H.
What are the key properties of bis(2-hydroxyethyl)-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride?
bis(2-hydroxyethyl)-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride has a molecular weight of 280.80 g/mol, XLogP of -3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-methyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride is sourced from PubChem (CID 87265179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).