butane-1,4-disulfonic acid;ethane-1,2-diamine

C6H18N2O6S2 — CID 22395160

IUPACbutane-1,4-disulfonic acid;ethane-1,2-diamine
SMILESNCCN.O=S(=O)(O)CCCCS(=O)(=O)O
InChIInChI=1S/C4H10O6S2.C2H8N2/c5-11(6,7)3-1-2-4-12(8,9)10;3-1-2-4/h1-4H2,(H,5,6,7)(H,8,9,10);1-4H2
InChIKeyOZINBXBKNZQIBO-UHFFFAOYSA-N
MW278.35 g/mol
LogP-1.55
Rot. Bonds6

About butane-1,4-disulfonic acid;ethane-1,2-diamine

butane-1,4-disulfonic acid;ethane-1,2-diamine (PubChem CID 22395160) has the molecular formula C6H18N2O6S2 and a molecular weight of 278.35 g/mol. Its IUPAC name is butane-1,4-disulfonic acid;ethane-1,2-diamine.

Molecular Properties

Compound Namebutane-1,4-disulfonic acid;ethane-1,2-diamine
PubChem CID22395160
Molecular FormulaC6H18N2O6S2
Molecular Weight278.35 g/mol
Exact Mass278.06
IUPAC Namebutane-1,4-disulfonic acid;ethane-1,2-diamine
SMILESNCCN.O=S(=O)(O)CCCCS(=O)(=O)O
InChIInChI=1S/C4H10O6S2.C2H8N2/c5-11(6,7)3-1-2-4-12(8,9)10;3-1-2-4/h1-4H2,(H,5,6,7)(H,8,9,10);1-4H2
InChIKeyOZINBXBKNZQIBO-UHFFFAOYSA-N
XLogP-1.55
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Firibastat
CID 24851355
N-[2-(ethylsulfonylamino)ethyl]ethanesulfonamide
CID 3336314
N-[2-(butylsulfonylamino)ethyl]butane-1-sulfonamide
CID 44434526
N-[2-(propylsulfonylamino)ethyl]propane-1-sulfonamide
CID 44434513
Firibastat, (+/-)-
CID 9951180
(3-Sulfopropyl) ammonium hydroxide
CID 21983354
2-Aminoethane sulfonic acid (tau-rine)
CID 22395471
Monotauryl ether
CID 57474130
Aminosulfonic acid taurine
CID 71767464
Hypotaurine taurine
CID 87773826
Ethylenediiminobis(ethylenesulfonic acid)
CID 129677239
Disulfopropylamine
CID 129728006

Frequently Asked Questions

What is the IUPAC name of butane-1,4-disulfonic acid;ethane-1,2-diamine?
The IUPAC name of butane-1,4-disulfonic acid;ethane-1,2-diamine (CID 22395160) is butane-1,4-disulfonic acid;ethane-1,2-diamine.
What is the SMILES notation for butane-1,4-disulfonic acid;ethane-1,2-diamine?
The canonical SMILES for butane-1,4-disulfonic acid;ethane-1,2-diamine is NCCN.O=S(=O)(O)CCCCS(=O)(=O)O.
What is the InChIKey of butane-1,4-disulfonic acid;ethane-1,2-diamine?
The InChIKey is OZINBXBKNZQIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O6S2.C2H8N2/c5-11(6,7)3-1-2-4-12(8,9)10;3-1-2-4/h1-4H2,(H,5,6,7)(H,8,9,10);1-4H2.
What are the key properties of butane-1,4-disulfonic acid;ethane-1,2-diamine?
butane-1,4-disulfonic acid;ethane-1,2-diamine has a molecular weight of 278.35 g/mol, XLogP of -1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-disulfonic acid;ethane-1,2-diamine is sourced from PubChem (CID 22395160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).