N,N-dibutylbutan-1-amine;pyridine-3-sulfonic acid

C17H32N2O3S — CID 175275478

IUPACN,N-dibutylbutan-1-amine;pyridine-3-sulfonic acid
SMILESCCCCN(CCCC)CCCC.O=S(=O)(O)c1cccnc1
InChIInChI=1S/C12H27N.C5H5NO3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;7-10(8,9)5-2-1-3-6-4-5/h4-12H2,1-3H3;1-4H,(H,7,8,9)
InChIKeyUPQOTCPJNOPMMH-UHFFFAOYSA-N
MW344.52 g/mol
LogP4.02
Rot. Bonds10

About N,N-dibutylbutan-1-amine;pyridine-3-sulfonic acid

N,N-dibutylbutan-1-amine;pyridine-3-sulfonic acid (PubChem CID 175275478) has the molecular formula C17H32N2O3S and a molecular weight of 344.52 g/mol. Its IUPAC name is N,N-dibutylbutan-1-amine;pyridine-3-sulfonic acid.

Molecular Properties

Compound NameN,N-dibutylbutan-1-amine;pyridine-3-sulfonic acid
PubChem CID175275478
Molecular FormulaC17H32N2O3S
Molecular Weight344.52 g/mol
Exact Mass344.21
IUPAC NameN,N-dibutylbutan-1-amine;pyridine-3-sulfonic acid
SMILESCCCCN(CCCC)CCCC.O=S(=O)(O)c1cccnc1
InChIInChI=1S/C12H27N.C5H5NO3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;7-10(8,9)5-2-1-3-6-4-5/h4-12H2,1-3H3;1-4H,(H,7,8,9)
InChIKeyUPQOTCPJNOPMMH-UHFFFAOYSA-N
XLogP4.02
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(benzenesulfonyl)propyl]-N-butylbutan-1-amine
CID 71408649
pyridine-3-sulfonic acid;1H-pyridine-4-thione
CID 174652177
2-(dibutylamino)-1-pyridin-3-ylethanol
CID 82216499
2-(dibutylamino)ethanol;3-propan-2-ylbenzenesulfonic acid
CID 71655953
N-propylpyridine-3-sulfonamide
CID 43258995
benzenesulfonic acid;nonane
CID 158294552
N-(5-hydroxypentyl)-N-methylpyridine-3-sulfonamide
CID 107202982
N-methyl-N-[methyl(pyridin-3-ylmethyl)sulfamoyl]butan-1-amine
CID 86931183
N,N-diethyl-2-[(oxo-phenyl-pyridin-3-yl-lambda6-sulfanylidene)amino]ethanamine
CID 3054388
ethyl pyridine-3-sulfonate
CID 156789856
N-butyl-N-propylpyridine-3-carboxamide
CID 71107257
N,N-dibutylbutan-1-amine;ethenesulfonic acid
CID 87668144

Frequently Asked Questions

What is the IUPAC name of N,N-dibutylbutan-1-amine;pyridine-3-sulfonic acid?
The IUPAC name of N,N-dibutylbutan-1-amine;pyridine-3-sulfonic acid (CID 175275478) is N,N-dibutylbutan-1-amine;pyridine-3-sulfonic acid.
What is the SMILES notation for N,N-dibutylbutan-1-amine;pyridine-3-sulfonic acid?
The canonical SMILES for N,N-dibutylbutan-1-amine;pyridine-3-sulfonic acid is CCCCN(CCCC)CCCC.O=S(=O)(O)c1cccnc1.
What is the InChIKey of N,N-dibutylbutan-1-amine;pyridine-3-sulfonic acid?
The InChIKey is UPQOTCPJNOPMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C5H5NO3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;7-10(8,9)5-2-1-3-6-4-5/h4-12H2,1-3H3;1-4H,(H,7,8,9).
What are the key properties of N,N-dibutylbutan-1-amine;pyridine-3-sulfonic acid?
N,N-dibutylbutan-1-amine;pyridine-3-sulfonic acid has a molecular weight of 344.52 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylbutan-1-amine;pyridine-3-sulfonic acid is sourced from PubChem (CID 175275478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).