1,6-diaminohexane-3-sulfonic acid

C6H16N2O3S — CID 19767334

IUPAC1,6-diaminohexane-3-sulfonic acid
SMILESNCCCC(CCN)S(=O)(=O)O
InChIInChI=1S/C6H16N2O3S/c7-4-1-2-6(3-5-8)12(9,10)11/h6H,1-5,7-8H2,(H,9,10,11)
InChIKeyNBDAUUQOYHSLBW-UHFFFAOYSA-N
MW196.27 g/mol
LogP-0.67
Rot. Bonds6

About 1,6-diaminohexane-3-sulfonic acid

1,6-diaminohexane-3-sulfonic acid (PubChem CID 19767334) has the molecular formula C6H16N2O3S and a molecular weight of 196.27 g/mol. Its IUPAC name is 1,6-diaminohexane-3-sulfonic acid.

Molecular Properties

Compound Name1,6-diaminohexane-3-sulfonic acid
PubChem CID19767334
Molecular FormulaC6H16N2O3S
Molecular Weight196.27 g/mol
Exact Mass196.09
IUPAC Name1,6-diaminohexane-3-sulfonic acid
SMILESNCCCC(CCN)S(=O)(=O)O
InChIInChI=1S/C6H16N2O3S/c7-4-1-2-6(3-5-8)12(9,10)11/h6H,1-5,7-8H2,(H,9,10,11)
InChIKeyNBDAUUQOYHSLBW-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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,5-diaminopentane-2-sulfonic acid
CID 130176465
2,7-diamino-5-sulfoheptanoic acid
CID 174390686
nonane-5-sulfonic acid
CID 22325204
tritetracontane-14-sulfonic acid
CID 151699628
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
icosane-9-sulfonic acid;prop-2-en-1-amine
CID 175529168
1-aminopentadecane-2-sulfonic acid
CID 19067551
dodecane-5-sulfonic acid
CID 87491021
13-aminotridecane-2-sulfonic acid
CID 142636781

Frequently Asked Questions

What is the IUPAC name of 1,6-diaminohexane-3-sulfonic acid?
The IUPAC name of 1,6-diaminohexane-3-sulfonic acid (CID 19767334) is 1,6-diaminohexane-3-sulfonic acid.
What is the SMILES notation for 1,6-diaminohexane-3-sulfonic acid?
The canonical SMILES for 1,6-diaminohexane-3-sulfonic acid is NCCCC(CCN)S(=O)(=O)O.
What is the InChIKey of 1,6-diaminohexane-3-sulfonic acid?
The InChIKey is NBDAUUQOYHSLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O3S/c7-4-1-2-6(3-5-8)12(9,10)11/h6H,1-5,7-8H2,(H,9,10,11).
What are the key properties of 1,6-diaminohexane-3-sulfonic acid?
1,6-diaminohexane-3-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 1,6-diaminohexane-3-sulfonic acid is sourced from PubChem (CID 19767334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).