butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)

C24H46N4O6S2 — CID 140766452

IUPACbutane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
SMILESCCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.O=S(=O)([O-])CCCCS(=O)(=O)[O-]
InChIInChI=1S/2C10H19N2.C4H10O6S2/c2*1-3-4-5-6-7-12-9-8-11(2)10-12;5-11(6,7)3-1-2-4-12(8,9)10/h2*8-10H,3-7H2,1-2H3;1-4H2,(H,5,6,7)(H,8,9,10)/q2*+1;/p-2
InChIKeyDSNPCIFWCVESOX-UHFFFAOYSA-L
MW550.79 g/mol
LogP2.64
Rot. Bonds15

About butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)

butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium) (PubChem CID 140766452) has the molecular formula C24H46N4O6S2 and a molecular weight of 550.79 g/mol. Its IUPAC name is butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium).

Molecular Properties

Compound Namebutane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
PubChem CID140766452
Molecular FormulaC24H46N4O6S2
Molecular Weight550.79 g/mol
Exact Mass550.29
IUPAC Namebutane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)
SMILESCCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.O=S(=O)([O-])CCCCS(=O)(=O)[O-]
InChIInChI=1S/2C10H19N2.C4H10O6S2/c2*1-3-4-5-6-7-12-9-8-11(2)10-12;5-11(6,7)3-1-2-4-12(8,9)10/h2*8-10H,3-7H2,1-2H3;1-4H2,(H,5,6,7)(H,8,9,10)/q2*+1;/p-2
InChIKeyDSNPCIFWCVESOX-UHFFFAOYSA-L
XLogP2.64
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.79
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexyl-3-methylimidazol-3-ium;methyl sulfate
CID 86645094
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
dodecyl sulfate;1-hexyl-3-methylimidazol-3-ium
CID 87240933
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
CID 175434086
heptakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoride
CID 175093615
4-methylbenzenesulfonate;1-methyl-3-octadecylimidazol-1-ium
CID 21260126

Frequently Asked Questions

What is the IUPAC name of butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)?
The IUPAC name of butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium) (CID 140766452) is butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium).
What is the SMILES notation for butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)?
The canonical SMILES for butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium) is CCCCCCn1cc[n+](C)c1.CCCCCCn1cc[n+](C)c1.O=S(=O)([O-])CCCCS(=O)(=O)[O-].
What is the InChIKey of butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)?
The InChIKey is DSNPCIFWCVESOX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H19N2.C4H10O6S2/c2*1-3-4-5-6-7-12-9-8-11(2)10-12;5-11(6,7)3-1-2-4-12(8,9)10/h2*8-10H,3-7H2,1-2H3;1-4H2,(H,5,6,7)(H,8,9,10)/q2*+1;/p-2.
What are the key properties of butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium)?
butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium) has a molecular weight of 550.79 g/mol, XLogP of 2.64, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-disulfonate;bis(1-hexyl-3-methylimidazol-3-ium) is sourced from PubChem (CID 140766452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).