2-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid

C12H30N2O6S2 — CID 161130574

IUPAC2-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid
SMILESCC(C)NC(C)CS(=O)(=O)O.CC(C)NCCCS(=O)(=O)O
InChIInChI=1S/2C6H15NO3S/c1-5(2)7-6(3)4-11(8,9)10;1-6(2)7-4-3-5-11(8,9)10/h5-7H,4H2,1-3H3,(H,8,9,10);6-7H,3-5H2,1-2H3,(H,8,9,10)
InChIKeyUMCWXLPGMCHKRP-UHFFFAOYSA-N
MW362.51 g/mol
LogP0.52
Rot. Bonds9

About 2-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid

2-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid (PubChem CID 161130574) has the molecular formula C12H30N2O6S2 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid
PubChem CID161130574
Molecular FormulaC12H30N2O6S2
Molecular Weight362.51 g/mol
Exact Mass362.15
IUPAC Name2-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid
SMILESCC(C)NC(C)CS(=O)(=O)O.CC(C)NCCCS(=O)(=O)O
InChIInChI=1S/2C6H15NO3S/c1-5(2)7-6(3)4-11(8,9)10;1-6(2)7-4-3-5-11(8,9)10/h5-7H,4H2,1-3H3,(H,8,9,10);6-7H,3-5H2,1-2H3,(H,8,9,10)
InChIKeyUMCWXLPGMCHKRP-UHFFFAOYSA-N
XLogP0.52
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid?
The IUPAC name of 2-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid (CID 161130574) is 2-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid is CC(C)NC(C)CS(=O)(=O)O.CC(C)NCCCS(=O)(=O)O.
What is the InChIKey of 2-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid?
The InChIKey is UMCWXLPGMCHKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H15NO3S/c1-5(2)7-6(3)4-11(8,9)10;1-6(2)7-4-3-5-11(8,9)10/h5-7H,4H2,1-3H3,(H,8,9,10);6-7H,3-5H2,1-2H3,(H,8,9,10).
What are the key properties of 2-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid?
2-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid has a molecular weight of 362.51 g/mol, XLogP of 0.52, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)propane-1-sulfonic acid;3-(propan-2-ylamino)propane-1-sulfonic acid is sourced from PubChem (CID 161130574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).