2-(pentylamino)propane-2-sulfonic acid

C8H19NO3S — CID 88933149

IUPAC2-(pentylamino)propane-2-sulfonic acid
SMILESCCCCCNC(C)(C)S(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-4-5-6-7-9-8(2,3)13(10,11)12/h9H,4-7H2,1-3H3,(H,10,11,12)
InChIKeyLPPAULSTDJGUKE-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.39
Rot. Bonds6

About 2-(pentylamino)propane-2-sulfonic acid

2-(pentylamino)propane-2-sulfonic acid (PubChem CID 88933149) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-(pentylamino)propane-2-sulfonic acid.

Molecular Properties

Compound Name2-(pentylamino)propane-2-sulfonic acid
PubChem CID88933149
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Name2-(pentylamino)propane-2-sulfonic acid
SMILESCCCCCNC(C)(C)S(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-4-5-6-7-9-8(2,3)13(10,11)12/h9H,4-7H2,1-3H3,(H,10,11,12)
InChIKeyLPPAULSTDJGUKE-UHFFFAOYSA-N
XLogP1.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

azane;2-methyl-2-(pentylamino)propane-1-sulfonic acid
CID 173312698
sodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid
CID 173281045
1-(dodecylamino)ethane-1,1-diol
CID 23198053
1,1-bis(octylamino)ethanol
CID 87347011
3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid
CID 18699565
tricosane;trifluoromethanesulfonic acid
CID 161255361
N-tert-butylnonadecan-1-amine
CID 87846739
2-methyl-2-(nonylamino)propanoic acid
CID 65263943
N-(2-methylbutan-2-yl)hexadecan-1-amine
CID 20511004
N-tert-butyltetradecan-1-amine;hydrochloride
CID 173037604
sulfuric acid;tridecane
CID 91872702
2,3-dimethyl-3-(nonylamino)butan-2-ol
CID 106189952

Frequently Asked Questions

What is the IUPAC name of 2-(pentylamino)propane-2-sulfonic acid?
The IUPAC name of 2-(pentylamino)propane-2-sulfonic acid (CID 88933149) is 2-(pentylamino)propane-2-sulfonic acid.
What is the SMILES notation for 2-(pentylamino)propane-2-sulfonic acid?
The canonical SMILES for 2-(pentylamino)propane-2-sulfonic acid is CCCCCNC(C)(C)S(=O)(=O)O.
What is the InChIKey of 2-(pentylamino)propane-2-sulfonic acid?
The InChIKey is LPPAULSTDJGUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S/c1-4-5-6-7-9-8(2,3)13(10,11)12/h9H,4-7H2,1-3H3,(H,10,11,12).
What are the key properties of 2-(pentylamino)propane-2-sulfonic acid?
2-(pentylamino)propane-2-sulfonic acid has a molecular weight of 209.31 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylamino)propane-2-sulfonic acid is sourced from PubChem (CID 88933149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).