trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium chloride

C10H20ClNO2 — CID 6454142

IUPACtrimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium chloride
SMILESC=C(C)C(=O)OCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C10H20NO2.ClH/c1-9(2)10(12)13-8-6-7-11(3,4)5;/h1,6-8H2,2-5H3;1H/q+1;/p-1
InChIKeyNFUDTVOYLQNLPF-UHFFFAOYSA-M
MW221.73 g/mol
LogP-1.79
Rot. Bonds5

About trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium chloride

trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium chloride (PubChem CID 6454142) has the molecular formula C10H20ClNO2 and a molecular weight of 221.73 g/mol. Its IUPAC name is trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium chloride
PubChem CID6454142
Molecular FormulaC10H20ClNO2
Molecular Weight221.73 g/mol
Exact Mass221.12
IUPAC Nametrimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium chloride
SMILESC=C(C)C(=O)OCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C10H20NO2.ClH/c1-9(2)10(12)13-8-6-7-11(3,4)5;/h1,6-8H2,2-5H3;1H/q+1;/p-1
InChIKeyNFUDTVOYLQNLPF-UHFFFAOYSA-M
XLogP-1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium chloride?
The IUPAC name of trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium chloride (CID 6454142) is trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium chloride.
What is the SMILES notation for trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium chloride?
The canonical SMILES for trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium chloride is C=C(C)C(=O)OCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium chloride?
The InChIKey is NFUDTVOYLQNLPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO2.ClH/c1-9(2)10(12)13-8-6-7-11(3,4)5;/h1,6-8H2,2-5H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium chloride?
trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium chloride has a molecular weight of 221.73 g/mol, XLogP of -1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium chloride is sourced from PubChem (CID 6454142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).