[2-(chloroamino)-2-methylpropyl]-dimethyl-(2-sulfoethyl)azanium

C8H20ClN2O3S+ — CID 46198513

IUPAC[2-(chloroamino)-2-methylpropyl]-dimethyl-(2-sulfoethyl)azanium
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/p+1
InChIKeyMQJGXQZUGDMQIS-UHFFFAOYSA-O
MW259.78 g/mol
LogP0.47
Rot. Bonds6

About [2-(chloroamino)-2-methylpropyl]-dimethyl-(2-sulfoethyl)azanium

[2-(chloroamino)-2-methylpropyl]-dimethyl-(2-sulfoethyl)azanium (PubChem CID 46198513) has the molecular formula C8H20ClN2O3S+ and a molecular weight of 259.78 g/mol. Its IUPAC name is [2-(chloroamino)-2-methylpropyl]-dimethyl-(2-sulfoethyl)azanium.

Molecular Properties

Compound Name[2-(chloroamino)-2-methylpropyl]-dimethyl-(2-sulfoethyl)azanium
PubChem CID46198513
Molecular FormulaC8H20ClN2O3S+
Molecular Weight259.78 g/mol
Exact Mass259.09
IUPAC Name[2-(chloroamino)-2-methylpropyl]-dimethyl-(2-sulfoethyl)azanium
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/p+1
InChIKeyMQJGXQZUGDMQIS-UHFFFAOYSA-O
XLogP0.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(chloroamino)-2-methylpropyl]-dimethyl-(2-sulfoethyl)azanium?
The IUPAC name of [2-(chloroamino)-2-methylpropyl]-dimethyl-(2-sulfoethyl)azanium (CID 46198513) is [2-(chloroamino)-2-methylpropyl]-dimethyl-(2-sulfoethyl)azanium.
What is the SMILES notation for [2-(chloroamino)-2-methylpropyl]-dimethyl-(2-sulfoethyl)azanium?
The canonical SMILES for [2-(chloroamino)-2-methylpropyl]-dimethyl-(2-sulfoethyl)azanium is CC(C)(C[N+](C)(C)CCS(=O)(=O)O)NCl.
What is the InChIKey of [2-(chloroamino)-2-methylpropyl]-dimethyl-(2-sulfoethyl)azanium?
The InChIKey is MQJGXQZUGDMQIS-UHFFFAOYSA-O. 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/p+1.
What are the key properties of [2-(chloroamino)-2-methylpropyl]-dimethyl-(2-sulfoethyl)azanium?
[2-(chloroamino)-2-methylpropyl]-dimethyl-(2-sulfoethyl)azanium has a molecular weight of 259.78 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloroamino)-2-methylpropyl]-dimethyl-(2-sulfoethyl)azanium is sourced from PubChem (CID 46198513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).