tris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride

C18H36Cl3N3O6 — CID 140990808

IUPACtris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride
SMILESC=CC(=O)OCC[NH2+]C.C=CC(=O)OCC[NH2+]C.C=CC(=O)OCC[NH2+]C.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/3C6H11NO2.3ClH/c3*1-3-6(8)9-5-4-7-2;;;/h3*3,7H,1,4-5H2,2H3;3*1H
InChIKeyDMSFLFCFOPUETB-UHFFFAOYSA-N
MW496.86 g/mol
LogP-12.26
Rot. Bonds12

About tris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride

tris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride (PubChem CID 140990808) has the molecular formula C18H36Cl3N3O6 and a molecular weight of 496.86 g/mol. Its IUPAC name is tris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride.

Molecular Properties

Compound Nametris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride
PubChem CID140990808
Molecular FormulaC18H36Cl3N3O6
Molecular Weight496.86 g/mol
Exact Mass495.17
IUPAC Nametris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride
SMILESC=CC(=O)OCC[NH2+]C.C=CC(=O)OCC[NH2+]C.C=CC(=O)OCC[NH2+]C.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/3C6H11NO2.3ClH/c3*1-3-6(8)9-5-4-7-2;;;/h3*3,7H,1,4-5H2,2H3;3*1H
InChIKeyDMSFLFCFOPUETB-UHFFFAOYSA-N
XLogP-12.26
TPSA128.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.86
LogP ≤ 5-12.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl(10-prop-2-enoyloxydecyl)azanium chloride
CID 141008842
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
heptyl(2-prop-2-enoyloxyethyl)azanium chloride
CID 141468527
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
2-prop-2-enoyloxyethyl 2-methylidenebutanoate
CID 57033268
CID 136825678
CID 136825678
methyl-[[2-(2-prop-2-enoyloxyethyl)phenyl]methyl]azanium chloride
CID 141252763
2-chloroethyl prop-2-enoate;ruthenium
CID 90254573
2-chloroethyl prop-2-enoate
CID 16627

Frequently Asked Questions

What is the IUPAC name of tris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride?
The IUPAC name of tris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride (CID 140990808) is tris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride.
What is the SMILES notation for tris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride?
The canonical SMILES for tris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride is C=CC(=O)OCC[NH2+]C.C=CC(=O)OCC[NH2+]C.C=CC(=O)OCC[NH2+]C.[Cl-].[Cl-].[Cl-].
What is the InChIKey of tris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride?
The InChIKey is DMSFLFCFOPUETB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H11NO2.3ClH/c3*1-3-6(8)9-5-4-7-2;;;/h3*3,7H,1,4-5H2,2H3;3*1H.
What are the key properties of tris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride?
tris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride has a molecular weight of 496.86 g/mol, XLogP of -12.26, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(methyl(2-prop-2-enoyloxyethyl)azanium);trichloride is sourced from PubChem (CID 140990808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).