diethyl-methyl-(3-methylsulfanylpropyl)azanium iodide

C9H22INS — CID 21150095

IUPACdiethyl-methyl-(3-methylsulfanylpropyl)azanium iodide
SMILESCC[N+](C)(CC)CCCSC.[I-]
InChIInChI=1S/C9H22NS.HI/c1-5-10(3,6-2)8-7-9-11-4;/h5-9H2,1-4H3;1H/q+1;/p-1
InChIKeyADSFMKMLRKNXEJ-UHFFFAOYSA-M
MW303.25 g/mol
LogP-0.77
Rot. Bonds6

About diethyl-methyl-(3-methylsulfanylpropyl)azanium iodide

diethyl-methyl-(3-methylsulfanylpropyl)azanium iodide (PubChem CID 21150095) has the molecular formula C9H22INS and a molecular weight of 303.25 g/mol. Its IUPAC name is diethyl-methyl-(3-methylsulfanylpropyl)azanium iodide.

Molecular Properties

Compound Namediethyl-methyl-(3-methylsulfanylpropyl)azanium iodide
PubChem CID21150095
Molecular FormulaC9H22INS
Molecular Weight303.25 g/mol
Exact Mass303.05
IUPAC Namediethyl-methyl-(3-methylsulfanylpropyl)azanium iodide
SMILESCC[N+](C)(CC)CCCSC.[I-]
InChIInChI=1S/C9H22NS.HI/c1-5-10(3,6-2)8-7-9-11-4;/h5-9H2,1-4H3;1H/q+1;/p-1
InChIKeyADSFMKMLRKNXEJ-UHFFFAOYSA-M
XLogP-0.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-(3-methylsulfanylpropyl)azanium iodide?
The IUPAC name of diethyl-methyl-(3-methylsulfanylpropyl)azanium iodide (CID 21150095) is diethyl-methyl-(3-methylsulfanylpropyl)azanium iodide.
What is the SMILES notation for diethyl-methyl-(3-methylsulfanylpropyl)azanium iodide?
The canonical SMILES for diethyl-methyl-(3-methylsulfanylpropyl)azanium iodide is CC[N+](C)(CC)CCCSC.[I-].
What is the InChIKey of diethyl-methyl-(3-methylsulfanylpropyl)azanium iodide?
The InChIKey is ADSFMKMLRKNXEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H22NS.HI/c1-5-10(3,6-2)8-7-9-11-4;/h5-9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of diethyl-methyl-(3-methylsulfanylpropyl)azanium iodide?
diethyl-methyl-(3-methylsulfanylpropyl)azanium iodide has a molecular weight of 303.25 g/mol, XLogP of -0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-(3-methylsulfanylpropyl)azanium iodide is sourced from PubChem (CID 21150095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).