1-azaniumyl-3-(dimethylamino)propane-1-sulfonate

C5H14N2O3S — CID 141017852

IUPAC1-azaniumyl-3-(dimethylamino)propane-1-sulfonate
SMILESCN(C)CCC([NH3+])S(=O)(=O)[O-]
InChIInChI=1S/C5H14N2O3S/c1-7(2)4-3-5(6)11(8,9)10/h5H,3-4,6H2,1-2H3,(H,8,9,10)
InChIKeyVMDXOWJYKXVTNB-UHFFFAOYSA-N
MW182.24 g/mol
LogP-1.95
Rot. Bonds4

About 1-azaniumyl-3-(dimethylamino)propane-1-sulfonate

1-azaniumyl-3-(dimethylamino)propane-1-sulfonate (PubChem CID 141017852) has the molecular formula C5H14N2O3S and a molecular weight of 182.24 g/mol. Its IUPAC name is 1-azaniumyl-3-(dimethylamino)propane-1-sulfonate.

Molecular Properties

Compound Name1-azaniumyl-3-(dimethylamino)propane-1-sulfonate
PubChem CID141017852
Molecular FormulaC5H14N2O3S
Molecular Weight182.24 g/mol
Exact Mass182.07
IUPAC Name1-azaniumyl-3-(dimethylamino)propane-1-sulfonate
SMILESCN(C)CCC([NH3+])S(=O)(=O)[O-]
InChIInChI=1S/C5H14N2O3S/c1-7(2)4-3-5(6)11(8,9)10/h5H,3-4,6H2,1-2H3,(H,8,9,10)
InChIKeyVMDXOWJYKXVTNB-UHFFFAOYSA-N
XLogP-1.95
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 5-1.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-(dimethylamino)ethanesulfonate
CID 23516383
1,3-bis(dimethylamino)propane-1-sulfonic acid
CID 87176148
3-fluoro-N,N-dimethylbutan-1-amine
CID 142449569
sodium 3-(dimethylamino)propane-1-sulfonate
CID 23703542
3-N-(1-ethylsulfonylpropan-2-yl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 115900895
5-(dimethylamino)-3-fluoropentan-2-one
CID 139565635
disodium;2-(dimethylamino)ethyl-[dioxido(oxo)-λ6-sulfanylidene]sulfanium
CID 172681382
(3R)-5-(dimethylamino)-3-fluoropentan-2-one
CID 139565610
2-fluoro-N,N',N'-trimethylbutane-1,4-diamine
CID 175905976
1-N,1-N,1-N',1-N',3-N,3-N-hexamethylpropane-1,1,3-triamine
CID 87406982
5-(dimethylamino)-3-fluoropentan-2-one;ethane
CID 142369430
dipotassium;3-(dimethylamino)propanenitrile;sulfate
CID 174389046

Frequently Asked Questions

What is the IUPAC name of 1-azaniumyl-3-(dimethylamino)propane-1-sulfonate?
The IUPAC name of 1-azaniumyl-3-(dimethylamino)propane-1-sulfonate (CID 141017852) is 1-azaniumyl-3-(dimethylamino)propane-1-sulfonate.
What is the SMILES notation for 1-azaniumyl-3-(dimethylamino)propane-1-sulfonate?
The canonical SMILES for 1-azaniumyl-3-(dimethylamino)propane-1-sulfonate is CN(C)CCC([NH3+])S(=O)(=O)[O-].
What is the InChIKey of 1-azaniumyl-3-(dimethylamino)propane-1-sulfonate?
The InChIKey is VMDXOWJYKXVTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2O3S/c1-7(2)4-3-5(6)11(8,9)10/h5H,3-4,6H2,1-2H3,(H,8,9,10).
What are the key properties of 1-azaniumyl-3-(dimethylamino)propane-1-sulfonate?
1-azaniumyl-3-(dimethylamino)propane-1-sulfonate has a molecular weight of 182.24 g/mol, XLogP of -1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azaniumyl-3-(dimethylamino)propane-1-sulfonate is sourced from PubChem (CID 141017852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).