butane-1-sulfonic acid;bis(1-methylimidazole);hydrochloride

C12H23ClN4O3S — CID 175343475

IUPACbutane-1-sulfonic acid;bis(1-methylimidazole);hydrochloride
SMILESCCCCS(=O)(=O)O.Cl.Cn1ccnc1.Cn1ccnc1
InChIInChI=1S/2C4H6N2.C4H10O3S.ClH/c2*1-6-3-2-5-4-6;1-2-3-4-8(5,6)7;/h2*2-4H,1H3;2-4H2,1H3,(H,5,6,7);1H
InChIKeyLRASHIOHICASHW-UHFFFAOYSA-N
MW338.86 g/mol
LogP1.94
Rot. Bonds3

About butane-1-sulfonic acid;bis(1-methylimidazole);hydrochloride

butane-1-sulfonic acid;bis(1-methylimidazole);hydrochloride (PubChem CID 175343475) has the molecular formula C12H23ClN4O3S and a molecular weight of 338.86 g/mol. Its IUPAC name is butane-1-sulfonic acid;bis(1-methylimidazole);hydrochloride.

Molecular Properties

Compound Namebutane-1-sulfonic acid;bis(1-methylimidazole);hydrochloride
PubChem CID175343475
Molecular FormulaC12H23ClN4O3S
Molecular Weight338.86 g/mol
Exact Mass338.12
IUPAC Namebutane-1-sulfonic acid;bis(1-methylimidazole);hydrochloride
SMILESCCCCS(=O)(=O)O.Cl.Cn1ccnc1.Cn1ccnc1
InChIInChI=1S/2C4H6N2.C4H10O3S.ClH/c2*1-6-3-2-5-4-6;1-2-3-4-8(5,6)7;/h2*2-4H,1H3;2-4H2,1H3,(H,5,6,7);1H
InChIKeyLRASHIOHICASHW-UHFFFAOYSA-N
XLogP1.94
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methylimidazole;propane-1-sulfonic acid;trifluoro(methyl)-λ4-sulfane
CID 174974522
1-methylimidazole;propane-1-sulfonic acid;tetrafluoroborate
CID 174991488
bis(1-methylimidazole);propane-1-sulfonic acid;trifluoromethanesulfonic acid
CID 175343439
1-methylimidazole;2-methylprop-2-ene-1-sulfonic acid
CID 173379549
CID 172750944
CID 172750944
4-imidazol-1-ylbutane-1-sulfonic acid;sulfuric acid
CID 175825454
butane-1-sulfonic acid;sulfane
CID 174687882
CID 172853428
CID 172853428
butan-2-one;1-methylimidazole
CID 161297940
bis(1-methylimidazole);bis(trifluoromethanesulfonimidic acid)
CID 171932409
1-bromodecane;1-methylimidazole
CID 170328654
chloroethane;1-methylimidazole
CID 67152789

Frequently Asked Questions

What is the IUPAC name of butane-1-sulfonic acid;bis(1-methylimidazole);hydrochloride?
The IUPAC name of butane-1-sulfonic acid;bis(1-methylimidazole);hydrochloride (CID 175343475) is butane-1-sulfonic acid;bis(1-methylimidazole);hydrochloride.
What is the SMILES notation for butane-1-sulfonic acid;bis(1-methylimidazole);hydrochloride?
The canonical SMILES for butane-1-sulfonic acid;bis(1-methylimidazole);hydrochloride is CCCCS(=O)(=O)O.Cl.Cn1ccnc1.Cn1ccnc1.
What is the InChIKey of butane-1-sulfonic acid;bis(1-methylimidazole);hydrochloride?
The InChIKey is LRASHIOHICASHW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6N2.C4H10O3S.ClH/c2*1-6-3-2-5-4-6;1-2-3-4-8(5,6)7;/h2*2-4H,1H3;2-4H2,1H3,(H,5,6,7);1H.
What are the key properties of butane-1-sulfonic acid;bis(1-methylimidazole);hydrochloride?
butane-1-sulfonic acid;bis(1-methylimidazole);hydrochloride has a molecular weight of 338.86 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfonic acid;bis(1-methylimidazole);hydrochloride is sourced from PubChem (CID 175343475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).