4,5-diaminopentane-1-sulfonic acid

C5H14N2O3S — CID 56624894

IUPAC4,5-diaminopentane-1-sulfonic acid
SMILESNCC(N)CCCS(=O)(=O)O
InChIInChI=1S/C5H14N2O3S/c6-4-5(7)2-1-3-11(8,9)10/h5H,1-4,6-7H2,(H,8,9,10)
InChIKeyBRMMKRJWVFNJGX-UHFFFAOYSA-N
MW182.25 g/mol
LogP-1.06
Rot. Bonds5

About 4,5-diaminopentane-1-sulfonic acid

4,5-diaminopentane-1-sulfonic acid (PubChem CID 56624894) has the molecular formula C5H14N2O3S and a molecular weight of 182.25 g/mol. Its IUPAC name is 4,5-diaminopentane-1-sulfonic acid.

Molecular Properties

Compound Name4,5-diaminopentane-1-sulfonic acid
PubChem CID56624894
Molecular FormulaC5H14N2O3S
Molecular Weight182.25 g/mol
Exact Mass182.07
IUPAC Name4,5-diaminopentane-1-sulfonic acid
SMILESNCC(N)CCCS(=O)(=O)O
InChIInChI=1S/C5H14N2O3S/c6-4-5(7)2-1-3-11(8,9)10/h5H,1-4,6-7H2,(H,8,9,10)
InChIKeyBRMMKRJWVFNJGX-UHFFFAOYSA-N
XLogP-1.06
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 5-1.06
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

5-Aminopentanesulfonic acid
CID 169850
(1R,2S)-2-aminocyclopentane-1-sulfonic acid
CID 5275675
cis-(1R,2S)-2-aminocyclopentane-1-sulfonic acid;hydrochloride
CID 45265056
2-Aminocyclohexanesulfonic acid
CID 152154
2-Aminocyclopentanesulfonic acid
CID 194867
Trans-2-aminocyclohexanesulfonic acid
CID 15881493
cis-2-Aminocyclohexanesulfonic acid
CID 54105826
2-Aminohexanesulfonic acid
CID 11041341
6-Amino-1-hexanesulfonic acid
CID 11480823
(S,s)-2-aminocyclohexylsulfonic acid
CID 12970178
(1S,2S)-2-aminocyclopentane-1-sulfonic acid
CID 12970179
alpha-Aminopentanesulfonic acid
CID 19964218

Frequently Asked Questions

What is the IUPAC name of 4,5-diaminopentane-1-sulfonic acid?
The IUPAC name of 4,5-diaminopentane-1-sulfonic acid (CID 56624894) is 4,5-diaminopentane-1-sulfonic acid.
What is the SMILES notation for 4,5-diaminopentane-1-sulfonic acid?
The canonical SMILES for 4,5-diaminopentane-1-sulfonic acid is NCC(N)CCCS(=O)(=O)O.
What is the InChIKey of 4,5-diaminopentane-1-sulfonic acid?
The InChIKey is BRMMKRJWVFNJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2O3S/c6-4-5(7)2-1-3-11(8,9)10/h5H,1-4,6-7H2,(H,8,9,10).
What are the key properties of 4,5-diaminopentane-1-sulfonic acid?
4,5-diaminopentane-1-sulfonic acid has a molecular weight of 182.25 g/mol, XLogP of -1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diaminopentane-1-sulfonic acid is sourced from PubChem (CID 56624894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).