bis(1-butyl-1-methylpyrrolidin-1-ium);sulfide

C18H40N2S — CID 138595270

IUPACbis(1-butyl-1-methylpyrrolidin-1-ium);sulfide
SMILESCCCC[N+]1(C)CCCC1.CCCC[N+]1(C)CCCC1.[S-2]
InChIInChI=1S/2C9H20N.S/c2*1-3-4-7-10(2)8-5-6-9-10;/h2*3-9H2,1-2H3;/q2*+1;-2
InChIKeyJKGSIDHMKPAWJT-UHFFFAOYSA-N
MW316.60 g/mol
LogP4.05
Rot. Bonds6

About bis(1-butyl-1-methylpyrrolidin-1-ium);sulfide

bis(1-butyl-1-methylpyrrolidin-1-ium);sulfide (PubChem CID 138595270) has the molecular formula C18H40N2S and a molecular weight of 316.60 g/mol. Its IUPAC name is bis(1-butyl-1-methylpyrrolidin-1-ium);sulfide.

Molecular Properties

Compound Namebis(1-butyl-1-methylpyrrolidin-1-ium);sulfide
PubChem CID138595270
Molecular FormulaC18H40N2S
Molecular Weight316.60 g/mol
Exact Mass316.29
IUPAC Namebis(1-butyl-1-methylpyrrolidin-1-ium);sulfide
SMILESCCCC[N+]1(C)CCCC1.CCCC[N+]1(C)CCCC1.[S-2]
InChIInChI=1S/2C9H20N.S/c2*1-3-4-7-10(2)8-5-6-9-10;/h2*3-9H2,1-2H3;/q2*+1;-2
InChIKeyJKGSIDHMKPAWJT-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.60
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-butyl-1-methylpyrrolidin-1-ium);sulfide?
The IUPAC name of bis(1-butyl-1-methylpyrrolidin-1-ium);sulfide (CID 138595270) is bis(1-butyl-1-methylpyrrolidin-1-ium);sulfide.
What is the SMILES notation for bis(1-butyl-1-methylpyrrolidin-1-ium);sulfide?
The canonical SMILES for bis(1-butyl-1-methylpyrrolidin-1-ium);sulfide is CCCC[N+]1(C)CCCC1.CCCC[N+]1(C)CCCC1.[S-2].
What is the InChIKey of bis(1-butyl-1-methylpyrrolidin-1-ium);sulfide?
The InChIKey is JKGSIDHMKPAWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H20N.S/c2*1-3-4-7-10(2)8-5-6-9-10;/h2*3-9H2,1-2H3;/q2*+1;-2.
What are the key properties of bis(1-butyl-1-methylpyrrolidin-1-ium);sulfide?
bis(1-butyl-1-methylpyrrolidin-1-ium);sulfide has a molecular weight of 316.60 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butyl-1-methylpyrrolidin-1-ium);sulfide is sourced from PubChem (CID 138595270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).