2,2,3,4,4-pentamethyl-3-methyl-5-methylsulfonylpentan-1-amine

C12H26NO2S+ — CID 90961884

IUPAC2,2,3,4,4-pentamethyl-3-methyl-5-methylsulfonylpentan-1-amine
SMILES[CH2+]C(C)(C(C)(C)CN)C(C)(C)CS(C)(=O)=O
InChIInChI=1S/C12H26NO2S/c1-10(2,8-13)12(5,6)11(3,4)9-16(7,14)15/h5,8-9,13H2,1-4,6-7H3/q+1
InChIKeyNYVJLHHODHJFAU-UHFFFAOYSA-N
MW248.41 g/mol
LogP1.88
Rot. Bonds5

About 2,2,3,4,4-pentamethyl-3-methyl-5-methylsulfonylpentan-1-amine

2,2,3,4,4-pentamethyl-3-methyl-5-methylsulfonylpentan-1-amine (PubChem CID 90961884) has the molecular formula C12H26NO2S+ and a molecular weight of 248.41 g/mol. Its IUPAC name is 2,2,3,4,4-pentamethyl-3-methyl-5-methylsulfonylpentan-1-amine.

Molecular Properties

Compound Name2,2,3,4,4-pentamethyl-3-methyl-5-methylsulfonylpentan-1-amine
PubChem CID90961884
Molecular FormulaC12H26NO2S+
Molecular Weight248.41 g/mol
Exact Mass248.17
IUPAC Name2,2,3,4,4-pentamethyl-3-methyl-5-methylsulfonylpentan-1-amine
SMILES[CH2+]C(C)(C(C)(C)CN)C(C)(C)CS(C)(=O)=O
InChIInChI=1S/C12H26NO2S/c1-10(2,8-13)12(5,6)11(3,4)9-16(7,14)15/h5,8-9,13H2,1-4,6-7H3/q+1
InChIKeyNYVJLHHODHJFAU-UHFFFAOYSA-N
XLogP1.88
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,4,4-pentamethyl-3-methyl-5-methylsulfonylpentan-1-amine?
The IUPAC name of 2,2,3,4,4-pentamethyl-3-methyl-5-methylsulfonylpentan-1-amine (CID 90961884) is 2,2,3,4,4-pentamethyl-3-methyl-5-methylsulfonylpentan-1-amine.
What is the SMILES notation for 2,2,3,4,4-pentamethyl-3-methyl-5-methylsulfonylpentan-1-amine?
The canonical SMILES for 2,2,3,4,4-pentamethyl-3-methyl-5-methylsulfonylpentan-1-amine is [CH2+]C(C)(C(C)(C)CN)C(C)(C)CS(C)(=O)=O.
What is the InChIKey of 2,2,3,4,4-pentamethyl-3-methyl-5-methylsulfonylpentan-1-amine?
The InChIKey is NYVJLHHODHJFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO2S/c1-10(2,8-13)12(5,6)11(3,4)9-16(7,14)15/h5,8-9,13H2,1-4,6-7H3/q+1.
What are the key properties of 2,2,3,4,4-pentamethyl-3-methyl-5-methylsulfonylpentan-1-amine?
2,2,3,4,4-pentamethyl-3-methyl-5-methylsulfonylpentan-1-amine has a molecular weight of 248.41 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4,4-pentamethyl-3-methyl-5-methylsulfonylpentan-1-amine is sourced from PubChem (CID 90961884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).