azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride

C9H23Cl2N3O — CID 158028847

IUPACazanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride
SMILESC=CC(=O)NCCC[N+](C)(C)C.[Cl-].[Cl-].[NH4+]
InChIInChI=1S/C9H18N2O.2ClH.H3N/c1-5-9(12)10-7-6-8-11(2,3)4;;;/h5H,1,6-8H2,2-4H3;2*1H;1H3
InChIKeyFGYADXJRFHOXNP-UHFFFAOYSA-N
MW260.21 g/mol
LogP-5.23
Rot. Bonds5

About azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride

azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride (PubChem CID 158028847) has the molecular formula C9H23Cl2N3O and a molecular weight of 260.21 g/mol. Its IUPAC name is azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride.

Molecular Properties

Compound Nameazanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride
PubChem CID158028847
Molecular FormulaC9H23Cl2N3O
Molecular Weight260.21 g/mol
Exact Mass259.12
IUPAC Nameazanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride
SMILESC=CC(=O)NCCC[N+](C)(C)C.[Cl-].[Cl-].[NH4+]
InChIInChI=1S/C9H18N2O.2ClH.H3N/c1-5-9(12)10-7-6-8-11(2,3)4;;;/h5H,1,6-8H2,2-4H3;2*1H;1H3
InChIKeyFGYADXJRFHOXNP-UHFFFAOYSA-N
XLogP-5.23
TPSA65.60 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 5-5.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

N-propan-2-ylprop-2-enamide;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;chloride
CID 175371989
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-[3-(dimethylamino)propyl]prop-2-enamide;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 175755238
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
azanium;trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium;dichloride
CID 172822274
bis(ethyl-dimethyl-[3-(prop-2-enoylamino)propyl]azanium);sulfate
CID 141071800
trimethyl-[2-[oxo-[4-(prop-2-enoylamino)butyl]phosphaniumyl]oxyethyl]azanium
CID 138678108
N-butylprop-2-enamide;hydrofluoride
CID 174533496
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233
dimethyl-[3-(prop-2-enoylamino)propyl]-(thiocyanatomethyl)azanium
CID 130225568
N-(3-hydroxypropyl)prop-2-enamide
CID 87194577
N-heptadecylprop-2-enamide
CID 20727742

Frequently Asked Questions

What is the IUPAC name of azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride?
The IUPAC name of azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride (CID 158028847) is azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride.
What is the SMILES notation for azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride?
The canonical SMILES for azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride is C=CC(=O)NCCC[N+](C)(C)C.[Cl-].[Cl-].[NH4+].
What is the InChIKey of azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride?
The InChIKey is FGYADXJRFHOXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O.2ClH.H3N/c1-5-9(12)10-7-6-8-11(2,3)4;;;/h5H,1,6-8H2,2-4H3;2*1H;1H3.
What are the key properties of azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride?
azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride has a molecular weight of 260.21 g/mol, XLogP of -5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;trimethyl-[3-(prop-2-enoylamino)propyl]azanium;dichloride is sourced from PubChem (CID 158028847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).