1,3-diaminopentane-3-sulfonic acid

C5H14N2O3S — CID 135144656

IUPAC1,3-diaminopentane-3-sulfonic acid
SMILESCCC(N)(CCN)S(=O)(=O)O
InChIInChI=1S/C5H14N2O3S/c1-2-5(7,3-4-6)11(8,9)10/h2-4,6-7H2,1H3,(H,8,9,10)
InChIKeyIIOAFSSTOSPNNC-UHFFFAOYSA-N
MW182.24 g/mol
LogP-0.71
Rot. Bonds4

About 1,3-diaminopentane-3-sulfonic acid

1,3-diaminopentane-3-sulfonic acid (PubChem CID 135144656) has the molecular formula C5H14N2O3S and a molecular weight of 182.24 g/mol. Its IUPAC name is 1,3-diaminopentane-3-sulfonic acid.

Molecular Properties

Compound Name1,3-diaminopentane-3-sulfonic acid
PubChem CID135144656
Molecular FormulaC5H14N2O3S
Molecular Weight182.24 g/mol
Exact Mass182.07
IUPAC Name1,3-diaminopentane-3-sulfonic acid
SMILESCCC(N)(CCN)S(=O)(=O)O
InChIInChI=1S/C5H14N2O3S/c1-2-5(7,3-4-6)11(8,9)10/h2-4,6-7H2,1H3,(H,8,9,10)
InChIKeyIIOAFSSTOSPNNC-UHFFFAOYSA-N
XLogP-0.71
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-diaminopropane-1-sulfonic acid
CID 87299428
3-ethylpentane-1,3-diamine
CID 22019015
2-aminobutan-2-ol;azane;sulfuric acid
CID 174805988
azane;ethanamine;sulfuric acid
CID 173214245
ethane-1,2-diamine;methanesulfonic acid
CID 161046577
2-methylpentan-2-amine;sulfuric acid
CID 174200327
2-aminobutan-2-ol;methanesulfonic acid;hydrochloride
CID 174426895
2-ethylbutane-1,2,4-triamine
CID 88635089
azane;ethane-1,2-diamine;sulfuric acid
CID 175425988
3-ethylpentane-3-sulfonic acid
CID 20540424
butane-1,4-diamine;methanesulfonic acid
CID 160759082
ethanamine;ethanethiol;sulfuric acid
CID 175094408

Frequently Asked Questions

What is the IUPAC name of 1,3-diaminopentane-3-sulfonic acid?
The IUPAC name of 1,3-diaminopentane-3-sulfonic acid (CID 135144656) is 1,3-diaminopentane-3-sulfonic acid.
What is the SMILES notation for 1,3-diaminopentane-3-sulfonic acid?
The canonical SMILES for 1,3-diaminopentane-3-sulfonic acid is CCC(N)(CCN)S(=O)(=O)O.
What is the InChIKey of 1,3-diaminopentane-3-sulfonic acid?
The InChIKey is IIOAFSSTOSPNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2O3S/c1-2-5(7,3-4-6)11(8,9)10/h2-4,6-7H2,1H3,(H,8,9,10).
What are the key properties of 1,3-diaminopentane-3-sulfonic acid?
1,3-diaminopentane-3-sulfonic acid has a molecular weight of 182.24 g/mol, XLogP of -0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diaminopentane-3-sulfonic acid is sourced from PubChem (CID 135144656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).