bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate

C18H42N2O8S2 — CID 140689442

IUPACbis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate
SMILESCCCC[N+]1(C)CCCC1.CCCC[N+]1(C)CCCC1.O=S(=O)([O-])O.O=S(=O)([O-])O
InChIInChI=1S/2C9H20N.2H2O4S/c2*1-3-4-7-10(2)8-5-6-9-10;2*1-5(2,3)4/h2*3-9H2,1-2H3;2*(H2,1,2,3,4)/q2*+1;;/p-2
InChIKeyLLIIPLDWRJOQGV-UHFFFAOYSA-L
MW478.67 g/mol
LogP2.06
Rot. Bonds6

About bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate

bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate (PubChem CID 140689442) has the molecular formula C18H42N2O8S2 and a molecular weight of 478.67 g/mol. Its IUPAC name is bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate.

Molecular Properties

Compound Namebis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate
PubChem CID140689442
Molecular FormulaC18H42N2O8S2
Molecular Weight478.67 g/mol
Exact Mass478.24
IUPAC Namebis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate
SMILESCCCC[N+]1(C)CCCC1.CCCC[N+]1(C)CCCC1.O=S(=O)([O-])O.O=S(=O)([O-])O
InChIInChI=1S/2C9H20N.2H2O4S/c2*1-3-4-7-10(2)8-5-6-9-10;2*1-5(2,3)4/h2*3-9H2,1-2H3;2*(H2,1,2,3,4)/q2*+1;;/p-2
InChIKeyLLIIPLDWRJOQGV-UHFFFAOYSA-L
XLogP2.06
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 171569555
1-hexyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 86213059
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
1-butyl-1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate
CID 88537227
1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615535
CID 175985522
CID 175985522
1-heptyl-1-methylpyrrolidin-1-ium acetate
CID 171569618
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
1-butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate
CID 87200442
lithium;3-(1-methylpyrrolidin-1-ium-1-yl)propane-1-sulfonate;trifluoromethanesulfonate
CID 87764040
1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate
CID 89482927
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945

Frequently Asked Questions

What is the IUPAC name of bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate?
The IUPAC name of bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate (CID 140689442) is bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate.
What is the SMILES notation for bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate?
The canonical SMILES for bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate is CCCC[N+]1(C)CCCC1.CCCC[N+]1(C)CCCC1.O=S(=O)([O-])O.O=S(=O)([O-])O.
What is the InChIKey of bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate?
The InChIKey is LLIIPLDWRJOQGV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H20N.2H2O4S/c2*1-3-4-7-10(2)8-5-6-9-10;2*1-5(2,3)4/h2*3-9H2,1-2H3;2*(H2,1,2,3,4)/q2*+1;;/p-2.
What are the key properties of bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate?
bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate has a molecular weight of 478.67 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate is sourced from PubChem (CID 140689442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).