N,N-dibutylbutan-1-amine;methanesulfonic acid

C13H31NO3S — CID 71368817

IUPACN,N-dibutylbutan-1-amine;methanesulfonic acid
SMILESCCCCN(CCCC)CCCC.CS(=O)(=O)O
InChIInChI=1S/C12H27N.CH4O3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-5(2,3)4/h4-12H2,1-3H3;1H3,(H,2,3,4)
InChIKeyTYAUHAHDOZHZDO-UHFFFAOYSA-N
MW281.46 g/mol
LogP3.19
Rot. Bonds9

About N,N-dibutylbutan-1-amine;methanesulfonic acid

N,N-dibutylbutan-1-amine;methanesulfonic acid (PubChem CID 71368817) has the molecular formula C13H31NO3S and a molecular weight of 281.46 g/mol. Its IUPAC name is N,N-dibutylbutan-1-amine;methanesulfonic acid.

Molecular Properties

Compound NameN,N-dibutylbutan-1-amine;methanesulfonic acid
PubChem CID71368817
Molecular FormulaC13H31NO3S
Molecular Weight281.46 g/mol
Exact Mass281.20
IUPAC NameN,N-dibutylbutan-1-amine;methanesulfonic acid
SMILESCCCCN(CCCC)CCCC.CS(=O)(=O)O
InChIInChI=1S/C12H27N.CH4O3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-5(2,3)4/h4-12H2,1-3H3;1H3,(H,2,3,4)
InChIKeyTYAUHAHDOZHZDO-UHFFFAOYSA-N
XLogP3.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
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 N,N-dibutylbutan-1-amine;methanesulfonic acid?
The IUPAC name of N,N-dibutylbutan-1-amine;methanesulfonic acid (CID 71368817) is N,N-dibutylbutan-1-amine;methanesulfonic acid.
What is the SMILES notation for N,N-dibutylbutan-1-amine;methanesulfonic acid?
The canonical SMILES for N,N-dibutylbutan-1-amine;methanesulfonic acid is CCCCN(CCCC)CCCC.CS(=O)(=O)O.
What is the InChIKey of N,N-dibutylbutan-1-amine;methanesulfonic acid?
The InChIKey is TYAUHAHDOZHZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.CH4O3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-5(2,3)4/h4-12H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of N,N-dibutylbutan-1-amine;methanesulfonic acid?
N,N-dibutylbutan-1-amine;methanesulfonic acid has a molecular weight of 281.46 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylbutan-1-amine;methanesulfonic acid is sourced from PubChem (CID 71368817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).