1-(dimethylamino)propane-1-sulfonic acid;1-(dimethylazaniumyl)propane-1-sulfonate

C10H26N2O6S2 — CID 160908307

IUPAC1-(dimethylamino)propane-1-sulfonic acid;1-(dimethylazaniumyl)propane-1-sulfonate
SMILESCCC(N(C)C)S(=O)(=O)O.CCC([NH+](C)C)S(=O)(=O)[O-]
InChIInChI=1S/2C5H13NO3S/c2*1-4-5(6(2)3)10(7,8)9/h2*5H,4H2,1-3H3,(H,7,8,9)
InChIKeySQKYVKJGHHPBQV-UHFFFAOYSA-N
MW334.46 g/mol
LogP-1.42
Rot. Bonds6

About 1-(dimethylamino)propane-1-sulfonic acid;1-(dimethylazaniumyl)propane-1-sulfonate

1-(dimethylamino)propane-1-sulfonic acid;1-(dimethylazaniumyl)propane-1-sulfonate (PubChem CID 160908307) has the molecular formula C10H26N2O6S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-(dimethylamino)propane-1-sulfonic acid;1-(dimethylazaniumyl)propane-1-sulfonate.

Molecular Properties

Compound Name1-(dimethylamino)propane-1-sulfonic acid;1-(dimethylazaniumyl)propane-1-sulfonate
PubChem CID160908307
Molecular FormulaC10H26N2O6S2
Molecular Weight334.46 g/mol
Exact Mass334.12
IUPAC Name1-(dimethylamino)propane-1-sulfonic acid;1-(dimethylazaniumyl)propane-1-sulfonate
SMILESCCC(N(C)C)S(=O)(=O)O.CCC([NH+](C)C)S(=O)(=O)[O-]
InChIInChI=1S/2C5H13NO3S/c2*1-4-5(6(2)3)10(7,8)9/h2*5H,4H2,1-3H3,(H,7,8,9)
InChIKeySQKYVKJGHHPBQV-UHFFFAOYSA-N
XLogP-1.42
TPSA119.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 5-1.42
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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Related Compounds

1,3-bis(dimethylamino)propane-1-sulfonic acid
CID 87176148
sodium 1-hydroxypropane-1-sulfonate
CID 23690802
ethyl(dimethyl)azanium;hydrogen sulfate
CID 156631439
2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane
CID 56955919
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
1-[methyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate
CID 168866214
1-(N-ethylanilino)propane-1-sulfonic acid
CID 19352883
(4S)-4-methylhexane-3-sulfonic acid
CID 118543691
4-methylhexane-3-sulfonic acid
CID 175310277
(2R)-butane-2-sulfonic acid
CID 46398806
cobalt;ethanesulfonic acid
CID 162463828
3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid
CID 87151605

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)propane-1-sulfonic acid;1-(dimethylazaniumyl)propane-1-sulfonate?
The IUPAC name of 1-(dimethylamino)propane-1-sulfonic acid;1-(dimethylazaniumyl)propane-1-sulfonate (CID 160908307) is 1-(dimethylamino)propane-1-sulfonic acid;1-(dimethylazaniumyl)propane-1-sulfonate.
What is the SMILES notation for 1-(dimethylamino)propane-1-sulfonic acid;1-(dimethylazaniumyl)propane-1-sulfonate?
The canonical SMILES for 1-(dimethylamino)propane-1-sulfonic acid;1-(dimethylazaniumyl)propane-1-sulfonate is CCC(N(C)C)S(=O)(=O)O.CCC([NH+](C)C)S(=O)(=O)[O-].
What is the InChIKey of 1-(dimethylamino)propane-1-sulfonic acid;1-(dimethylazaniumyl)propane-1-sulfonate?
The InChIKey is SQKYVKJGHHPBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H13NO3S/c2*1-4-5(6(2)3)10(7,8)9/h2*5H,4H2,1-3H3,(H,7,8,9).
What are the key properties of 1-(dimethylamino)propane-1-sulfonic acid;1-(dimethylazaniumyl)propane-1-sulfonate?
1-(dimethylamino)propane-1-sulfonic acid;1-(dimethylazaniumyl)propane-1-sulfonate has a molecular weight of 334.46 g/mol, XLogP of -1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)propane-1-sulfonic acid;1-(dimethylazaniumyl)propane-1-sulfonate is sourced from PubChem (CID 160908307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).