4-(1,4-dimethylpiperazin-1-ium-1-yl)butane-1-sulfonate

C10H22N2O3S — CID 155817885

IUPAC4-(1,4-dimethylpiperazin-1-ium-1-yl)butane-1-sulfonate
SMILESCN1CC[N+](C)(CCCCS(=O)(=O)[O-])CC1
InChIInChI=1S/C10H22N2O3S/c1-11-5-8-12(2,9-6-11)7-3-4-10-16(13,14)15/h3-10H2,1-2H3
InChIKeyBEHRHOQYCJVUPD-UHFFFAOYSA-N
MW250.36 g/mol
LogP-0.30
Rot. Bonds5

About 4-(1,4-dimethylpiperazin-1-ium-1-yl)butane-1-sulfonate

4-(1,4-dimethylpiperazin-1-ium-1-yl)butane-1-sulfonate (PubChem CID 155817885) has the molecular formula C10H22N2O3S and a molecular weight of 250.36 g/mol. Its IUPAC name is 4-(1,4-dimethylpiperazin-1-ium-1-yl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(1,4-dimethylpiperazin-1-ium-1-yl)butane-1-sulfonate
PubChem CID155817885
Molecular FormulaC10H22N2O3S
Molecular Weight250.36 g/mol
Exact Mass250.14
IUPAC Name4-(1,4-dimethylpiperazin-1-ium-1-yl)butane-1-sulfonate
SMILESCN1CC[N+](C)(CCCCS(=O)(=O)[O-])CC1
InChIInChI=1S/C10H22N2O3S/c1-11-5-8-12(2,9-6-11)7-3-4-10-16(13,14)15/h3-10H2,1-2H3
InChIKeyBEHRHOQYCJVUPD-UHFFFAOYSA-N
XLogP-0.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

piperidinium, 1-methyl-1-(3-sulfopropyl)-, inner salt
CID 10130697
1,4-Piperazinedipropanesulfonic acid
CID 79724
1,4-Bis(propylsulfonyl)piperazine
CID 2900209
3-(4-Methylpiperazin-1-yl)propane-1-sulfonyl chloride dihydrochloride
CID 22007517
ethylpiperazine-N'-ethanesulphonic acid
CID 18991377
Cambridge id 6502799
CID 1529500
2,2'-Piperazine-1,4-diylbisethanesulfonate
CID 3822203
1-Cyclopentyl-4-(ethylsulfonyl)piperazine
CID 740709
2-(4-Methylpiperazin-1-yl)ethane-1-sulfonyl chloride dihydrochloride
CID 139026799
2-(4-Methylpiperazin-1-yl)ethanesulfonic acid
CID 14799192
1-Ethylsulfonyl-4-pentan-3-ylpiperazine
CID 777525
2-Butyl-4-(4-methylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51360718

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dimethylpiperazin-1-ium-1-yl)butane-1-sulfonate?
The IUPAC name of 4-(1,4-dimethylpiperazin-1-ium-1-yl)butane-1-sulfonate (CID 155817885) is 4-(1,4-dimethylpiperazin-1-ium-1-yl)butane-1-sulfonate.
What is the SMILES notation for 4-(1,4-dimethylpiperazin-1-ium-1-yl)butane-1-sulfonate?
The canonical SMILES for 4-(1,4-dimethylpiperazin-1-ium-1-yl)butane-1-sulfonate is CN1CC[N+](C)(CCCCS(=O)(=O)[O-])CC1.
What is the InChIKey of 4-(1,4-dimethylpiperazin-1-ium-1-yl)butane-1-sulfonate?
The InChIKey is BEHRHOQYCJVUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O3S/c1-11-5-8-12(2,9-6-11)7-3-4-10-16(13,14)15/h3-10H2,1-2H3.
What are the key properties of 4-(1,4-dimethylpiperazin-1-ium-1-yl)butane-1-sulfonate?
4-(1,4-dimethylpiperazin-1-ium-1-yl)butane-1-sulfonate has a molecular weight of 250.36 g/mol, XLogP of -0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dimethylpiperazin-1-ium-1-yl)butane-1-sulfonate is sourced from PubChem (CID 155817885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).