2-methyl-1-[methyl-[2-[methyl-(2-methyl-2-sulfonatopropyl)azaniumyl]ethyl]azaniumyl]propane-2-sulfonate

C12H28N2O6S2 — CID 139130219

IUPAC2-methyl-1-[methyl-[2-[methyl-(2-methyl-2-sulfonatopropyl)azaniumyl]ethyl]azaniumyl]propane-2-sulfonate
SMILESC[NH+](CC[NH+](C)CC(C)(C)S(=O)(=O)[O-])CC(C)(C)S(=O)(=O)[O-]
InChIInChI=1S/C12H28N2O6S2/c1-11(2,21(15,16)17)9-13(5)7-8-14(6)10-12(3,4)22(18,19)20/h7-10H2,1-6H3,(H,15,16,17)(H,18,19,20)
InChIKeyAXWITMFWVWAHKH-UHFFFAOYSA-N
MW360.50 g/mol
LogP-3.34
Rot. Bonds9

About 2-methyl-1-[methyl-[2-[methyl-(2-methyl-2-sulfonatopropyl)azaniumyl]ethyl]azaniumyl]propane-2-sulfonate

2-methyl-1-[methyl-[2-[methyl-(2-methyl-2-sulfonatopropyl)azaniumyl]ethyl]azaniumyl]propane-2-sulfonate (PubChem CID 139130219) has the molecular formula C12H28N2O6S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-methyl-1-[methyl-[2-[methyl-(2-methyl-2-sulfonatopropyl)azaniumyl]ethyl]azaniumyl]propane-2-sulfonate.

Molecular Properties

Compound Name2-methyl-1-[methyl-[2-[methyl-(2-methyl-2-sulfonatopropyl)azaniumyl]ethyl]azaniumyl]propane-2-sulfonate
PubChem CID139130219
Molecular FormulaC12H28N2O6S2
Molecular Weight360.50 g/mol
Exact Mass360.14
IUPAC Name2-methyl-1-[methyl-[2-[methyl-(2-methyl-2-sulfonatopropyl)azaniumyl]ethyl]azaniumyl]propane-2-sulfonate
SMILESC[NH+](CC[NH+](C)CC(C)(C)S(=O)(=O)[O-])CC(C)(C)S(=O)(=O)[O-]
InChIInChI=1S/C12H28N2O6S2/c1-11(2,21(15,16)17)9-13(5)7-8-14(6)10-12(3,4)22(18,19)20/h7-10H2,1-6H3,(H,15,16,17)(H,18,19,20)
InChIKeyAXWITMFWVWAHKH-UHFFFAOYSA-N
XLogP-3.34
TPSA123.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 5-3.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[methyl-[2-[methyl-(2-methyl-2-sulfonatopropyl)azaniumyl]ethyl]azaniumyl]propane-2-sulfonate?
The IUPAC name of 2-methyl-1-[methyl-[2-[methyl-(2-methyl-2-sulfonatopropyl)azaniumyl]ethyl]azaniumyl]propane-2-sulfonate (CID 139130219) is 2-methyl-1-[methyl-[2-[methyl-(2-methyl-2-sulfonatopropyl)azaniumyl]ethyl]azaniumyl]propane-2-sulfonate.
What is the SMILES notation for 2-methyl-1-[methyl-[2-[methyl-(2-methyl-2-sulfonatopropyl)azaniumyl]ethyl]azaniumyl]propane-2-sulfonate?
The canonical SMILES for 2-methyl-1-[methyl-[2-[methyl-(2-methyl-2-sulfonatopropyl)azaniumyl]ethyl]azaniumyl]propane-2-sulfonate is C[NH+](CC[NH+](C)CC(C)(C)S(=O)(=O)[O-])CC(C)(C)S(=O)(=O)[O-].
What is the InChIKey of 2-methyl-1-[methyl-[2-[methyl-(2-methyl-2-sulfonatopropyl)azaniumyl]ethyl]azaniumyl]propane-2-sulfonate?
The InChIKey is AXWITMFWVWAHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O6S2/c1-11(2,21(15,16)17)9-13(5)7-8-14(6)10-12(3,4)22(18,19)20/h7-10H2,1-6H3,(H,15,16,17)(H,18,19,20).
What are the key properties of 2-methyl-1-[methyl-[2-[methyl-(2-methyl-2-sulfonatopropyl)azaniumyl]ethyl]azaniumyl]propane-2-sulfonate?
2-methyl-1-[methyl-[2-[methyl-(2-methyl-2-sulfonatopropyl)azaniumyl]ethyl]azaniumyl]propane-2-sulfonate has a molecular weight of 360.50 g/mol, XLogP of -3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[methyl-[2-[methyl-(2-methyl-2-sulfonatopropyl)azaniumyl]ethyl]azaniumyl]propane-2-sulfonate is sourced from PubChem (CID 139130219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).