lithium N-butyl-N-methylsulfamate

C5H12LiNO3S — CID 156663385

IUPAClithium N-butyl-N-methylsulfamate
SMILESCCCCN(C)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C5H13NO3S.Li/c1-3-4-5-6(2)10(7,8)9;/h3-5H2,1-2H3,(H,7,8,9);/q;+1/p-1
InChIKeyPRZUWIXOGUXCMU-UHFFFAOYSA-M
MW173.16 g/mol
LogP-2.82
Rot. Bonds4

About lithium N-butyl-N-methylsulfamate

lithium N-butyl-N-methylsulfamate (PubChem CID 156663385) has the molecular formula C5H12LiNO3S and a molecular weight of 173.16 g/mol. Its IUPAC name is lithium N-butyl-N-methylsulfamate.

Molecular Properties

Compound Namelithium N-butyl-N-methylsulfamate
PubChem CID156663385
Molecular FormulaC5H12LiNO3S
Molecular Weight173.16 g/mol
Exact Mass173.07
IUPAC Namelithium N-butyl-N-methylsulfamate
SMILESCCCCN(C)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C5H13NO3S.Li/c1-3-4-5-6(2)10(7,8)9;/h3-5H2,1-2H3,(H,7,8,9);/q;+1/p-1
InChIKeyPRZUWIXOGUXCMU-UHFFFAOYSA-M
XLogP-2.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.16
LogP ≤ 5-2.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium N-butyl-N-methylsulfamate?
The IUPAC name of lithium N-butyl-N-methylsulfamate (CID 156663385) is lithium N-butyl-N-methylsulfamate.
What is the SMILES notation for lithium N-butyl-N-methylsulfamate?
The canonical SMILES for lithium N-butyl-N-methylsulfamate is CCCCN(C)S(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium N-butyl-N-methylsulfamate?
The InChIKey is PRZUWIXOGUXCMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H13NO3S.Li/c1-3-4-5-6(2)10(7,8)9;/h3-5H2,1-2H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of lithium N-butyl-N-methylsulfamate?
lithium N-butyl-N-methylsulfamate has a molecular weight of 173.16 g/mol, XLogP of -2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-butyl-N-methylsulfamate is sourced from PubChem (CID 156663385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).