2-[[2-(chloroamino)-2-methylpropyl]-dimethylazaniumyl]ethanesulfonate

C8H19ClN2O3S — CID 46198512

IUPAC2-[[2-(chloroamino)-2-methylpropyl]-dimethylazaniumyl]ethanesulfonate
SMILESCC(C)(C[N+](C)(C)CCS(=O)(=O)[O-])NCl
InChIInChI=1S/C8H19ClN2O3S/c1-8(2,10-9)7-11(3,4)5-6-15(12,13)14/h10H,5-7H2,1-4H3
InChIKeyMQJGXQZUGDMQIS-UHFFFAOYSA-N
MW258.77 g/mol
LogP0.13
Rot. Bonds6

About 2-[[2-(chloroamino)-2-methylpropyl]-dimethylazaniumyl]ethanesulfonate

2-[[2-(chloroamino)-2-methylpropyl]-dimethylazaniumyl]ethanesulfonate (PubChem CID 46198512) has the molecular formula C8H19ClN2O3S and a molecular weight of 258.77 g/mol. Its IUPAC name is 2-[[2-(chloroamino)-2-methylpropyl]-dimethylazaniumyl]ethanesulfonate.

Molecular Properties

Compound Name2-[[2-(chloroamino)-2-methylpropyl]-dimethylazaniumyl]ethanesulfonate
PubChem CID46198512
Molecular FormulaC8H19ClN2O3S
Molecular Weight258.77 g/mol
Exact Mass258.08
IUPAC Name2-[[2-(chloroamino)-2-methylpropyl]-dimethylazaniumyl]ethanesulfonate
SMILESCC(C)(C[N+](C)(C)CCS(=O)(=O)[O-])NCl
InChIInChI=1S/C8H19ClN2O3S/c1-8(2,10-9)7-11(3,4)5-6-15(12,13)14/h10H,5-7H2,1-4H3
InChIKeyMQJGXQZUGDMQIS-UHFFFAOYSA-N
XLogP0.13
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(chloroamino)-2-methylpropyl]-dimethylazaniumyl]ethanesulfonate?
The IUPAC name of 2-[[2-(chloroamino)-2-methylpropyl]-dimethylazaniumyl]ethanesulfonate (CID 46198512) is 2-[[2-(chloroamino)-2-methylpropyl]-dimethylazaniumyl]ethanesulfonate.
What is the SMILES notation for 2-[[2-(chloroamino)-2-methylpropyl]-dimethylazaniumyl]ethanesulfonate?
The canonical SMILES for 2-[[2-(chloroamino)-2-methylpropyl]-dimethylazaniumyl]ethanesulfonate is CC(C)(C[N+](C)(C)CCS(=O)(=O)[O-])NCl.
What is the InChIKey of 2-[[2-(chloroamino)-2-methylpropyl]-dimethylazaniumyl]ethanesulfonate?
The InChIKey is MQJGXQZUGDMQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19ClN2O3S/c1-8(2,10-9)7-11(3,4)5-6-15(12,13)14/h10H,5-7H2,1-4H3.
What are the key properties of 2-[[2-(chloroamino)-2-methylpropyl]-dimethylazaniumyl]ethanesulfonate?
2-[[2-(chloroamino)-2-methylpropyl]-dimethylazaniumyl]ethanesulfonate has a molecular weight of 258.77 g/mol, XLogP of 0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(chloroamino)-2-methylpropyl]-dimethylazaniumyl]ethanesulfonate is sourced from PubChem (CID 46198512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).