dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium iodide

C10H20INO2 — CID 87218111

IUPACdimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium iodide
SMILESC=C(C)C(=O)OCCCC[NH+](C)C.[I-]
InChIInChI=1S/C10H19NO2.HI/c1-9(2)10(12)13-8-6-5-7-11(3)4;/h1,5-8H2,2-4H3;1H
InChIKeyHIIPRWOXUUQEBE-UHFFFAOYSA-N
MW313.18 g/mol
LogP-2.97
Rot. Bonds6

About dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium iodide

dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium iodide (PubChem CID 87218111) has the molecular formula C10H20INO2 and a molecular weight of 313.18 g/mol. Its IUPAC name is dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium iodide.

Molecular Properties

Compound Namedimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium iodide
PubChem CID87218111
Molecular FormulaC10H20INO2
Molecular Weight313.18 g/mol
Exact Mass313.05
IUPAC Namedimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium iodide
SMILESC=C(C)C(=O)OCCCC[NH+](C)C.[I-]
InChIInChI=1S/C10H19NO2.HI/c1-9(2)10(12)13-8-6-5-7-11(3)4;/h1,5-8H2,2-4H3;1H
InChIKeyHIIPRWOXUUQEBE-UHFFFAOYSA-N
XLogP-2.97
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 5-2.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium iodide?
The IUPAC name of dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium iodide (CID 87218111) is dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium iodide.
What is the SMILES notation for dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium iodide?
The canonical SMILES for dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium iodide is C=C(C)C(=O)OCCCC[NH+](C)C.[I-].
What is the InChIKey of dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium iodide?
The InChIKey is HIIPRWOXUUQEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.HI/c1-9(2)10(12)13-8-6-5-7-11(3)4;/h1,5-8H2,2-4H3;1H.
What are the key properties of dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium iodide?
dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium iodide has a molecular weight of 313.18 g/mol, XLogP of -2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium iodide is sourced from PubChem (CID 87218111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).