butane-1-sulfonate;1,4-dimethylpiperazin-1-ium

C10H24N2O3S — CID 155817884

IUPACbutane-1-sulfonate;1,4-dimethylpiperazin-1-ium
SMILESCCCCS(=O)(=O)[O-].CN1CC[NH+](C)CC1
InChIInChI=1S/C6H14N2.C4H10O3S/c1-7-3-5-8(2)6-4-7;1-2-3-4-8(5,6)7/h3-6H2,1-2H3;2-4H2,1H3,(H,5,6,7)
InChIKeyAOIUDDKFKGGGTP-UHFFFAOYSA-N
MW252.38 g/mol
LogP-1.22
Rot. Bonds3

About butane-1-sulfonate;1,4-dimethylpiperazin-1-ium

butane-1-sulfonate;1,4-dimethylpiperazin-1-ium (PubChem CID 155817884) has the molecular formula C10H24N2O3S and a molecular weight of 252.38 g/mol. Its IUPAC name is butane-1-sulfonate;1,4-dimethylpiperazin-1-ium.

Molecular Properties

Compound Namebutane-1-sulfonate;1,4-dimethylpiperazin-1-ium
PubChem CID155817884
Molecular FormulaC10H24N2O3S
Molecular Weight252.38 g/mol
Exact Mass252.15
IUPAC Namebutane-1-sulfonate;1,4-dimethylpiperazin-1-ium
SMILESCCCCS(=O)(=O)[O-].CN1CC[NH+](C)CC1
InChIInChI=1S/C6H14N2.C4H10O3S/c1-7-3-5-8(2)6-4-7;1-2-3-4-8(5,6)7/h3-6H2,1-2H3;2-4H2,1H3,(H,5,6,7)
InChIKeyAOIUDDKFKGGGTP-UHFFFAOYSA-N
XLogP-1.22
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonate;1,4-dimethylpiperazin-1-ium?
The IUPAC name of butane-1-sulfonate;1,4-dimethylpiperazin-1-ium (CID 155817884) is butane-1-sulfonate;1,4-dimethylpiperazin-1-ium.
What is the SMILES notation for butane-1-sulfonate;1,4-dimethylpiperazin-1-ium?
The canonical SMILES for butane-1-sulfonate;1,4-dimethylpiperazin-1-ium is CCCCS(=O)(=O)[O-].CN1CC[NH+](C)CC1.
What is the InChIKey of butane-1-sulfonate;1,4-dimethylpiperazin-1-ium?
The InChIKey is AOIUDDKFKGGGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2.C4H10O3S/c1-7-3-5-8(2)6-4-7;1-2-3-4-8(5,6)7/h3-6H2,1-2H3;2-4H2,1H3,(H,5,6,7).
What are the key properties of butane-1-sulfonate;1,4-dimethylpiperazin-1-ium?
butane-1-sulfonate;1,4-dimethylpiperazin-1-ium has a molecular weight of 252.38 g/mol, XLogP of -1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonate;1,4-dimethylpiperazin-1-ium is sourced from PubChem (CID 155817884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).