4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid

C11H21N2O3S+ — CID 11475375

IUPAC4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid
SMILESCCCCn1cc[n+](CCCCS(=O)(=O)O)c1
InChIInChI=1S/C11H20N2O3S/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-17(14,15)16/h8-9,11H,2-7,10H2,1H3/p+1
InChIKeyDTSDUBQXWJFKTP-UHFFFAOYSA-O
MW261.37 g/mol
LogP1.24
Rot. Bonds8

About 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid

4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid (PubChem CID 11475375) has the molecular formula C11H21N2O3S+ and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid
PubChem CID11475375
Molecular FormulaC11H21N2O3S+
Molecular Weight261.37 g/mol
Exact Mass261.13
IUPAC Name4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid
SMILESCCCCn1cc[n+](CCCCS(=O)(=O)O)c1
InChIInChI=1S/C11H20N2O3S/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-17(14,15)16/h8-9,11H,2-7,10H2,1H3/p+1
InChIKeyDTSDUBQXWJFKTP-UHFFFAOYSA-O
XLogP1.24
TPSA63.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid (CID 11475375) is 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid is CCCCn1cc[n+](CCCCS(=O)(=O)O)c1.
What is the InChIKey of 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid?
The InChIKey is DTSDUBQXWJFKTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2O3S/c1-2-3-6-12-8-9-13(11-12)7-4-5-10-17(14,15)16/h8-9,11H,2-7,10H2,1H3/p+1.
What are the key properties of 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid?
4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid has a molecular weight of 261.37 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butylimidazol-1-ium-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 11475375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).