2,6-diaminohexane-1-sulfonic acid

C6H16N2O3S — CID 15294690

IUPAC2,6-diaminohexane-1-sulfonic acid
SMILESNCCCCC(N)CS(=O)(=O)O
InChIInChI=1S/C6H16N2O3S/c7-4-2-1-3-6(8)5-12(9,10)11/h6H,1-5,7-8H2,(H,9,10,11)
InChIKeyPDUNDAVSEDNBLN-UHFFFAOYSA-N
MW196.27 g/mol
LogP-0.67
Rot. Bonds6

About 2,6-diaminohexane-1-sulfonic acid

2,6-diaminohexane-1-sulfonic acid (PubChem CID 15294690) has the molecular formula C6H16N2O3S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2,6-diaminohexane-1-sulfonic acid.

Molecular Properties

Compound Name2,6-diaminohexane-1-sulfonic acid
PubChem CID15294690
Molecular FormulaC6H16N2O3S
Molecular Weight196.27 g/mol
Exact Mass196.09
IUPAC Name2,6-diaminohexane-1-sulfonic acid
SMILESNCCCCC(N)CS(=O)(=O)O
InChIInChI=1S/C6H16N2O3S/c7-4-2-1-3-6(8)5-12(9,10)11/h6H,1-5,7-8H2,(H,9,10,11)
InChIKeyPDUNDAVSEDNBLN-UHFFFAOYSA-N
XLogP-0.67
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2,6-diaminohexane-1-sulfonic acid?
The IUPAC name of 2,6-diaminohexane-1-sulfonic acid (CID 15294690) is 2,6-diaminohexane-1-sulfonic acid.
What is the SMILES notation for 2,6-diaminohexane-1-sulfonic acid?
The canonical SMILES for 2,6-diaminohexane-1-sulfonic acid is NCCCCC(N)CS(=O)(=O)O.
What is the InChIKey of 2,6-diaminohexane-1-sulfonic acid?
The InChIKey is PDUNDAVSEDNBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O3S/c7-4-2-1-3-6(8)5-12(9,10)11/h6H,1-5,7-8H2,(H,9,10,11).
What are the key properties of 2,6-diaminohexane-1-sulfonic acid?
2,6-diaminohexane-1-sulfonic acid has a molecular weight of 196.27 g/mol, XLogP of -0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexane-1-sulfonic acid is sourced from PubChem (CID 15294690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).