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

C14H31NO3S — CID 87668144

IUPACN,N-dibutylbutan-1-amine;ethenesulfonic acid
SMILESC=CS(=O)(=O)O.CCCCN(CCCC)CCCC
InChIInChI=1S/C12H27N.C2H4O3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-2-6(3,4)5/h4-12H2,1-3H3;2H,1H2,(H,3,4,5)
InChIKeyYQRWMOWAELRJDN-UHFFFAOYSA-N
MW293.47 g/mol
LogP3.71
Rot. Bonds10

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

N,N-dibutylbutan-1-amine;ethenesulfonic acid (PubChem CID 87668144) has the molecular formula C14H31NO3S and a molecular weight of 293.47 g/mol. Its IUPAC name is N,N-dibutylbutan-1-amine;ethenesulfonic acid.

Molecular Properties

Compound NameN,N-dibutylbutan-1-amine;ethenesulfonic acid
PubChem CID87668144
Molecular FormulaC14H31NO3S
Molecular Weight293.47 g/mol
Exact Mass293.20
IUPAC NameN,N-dibutylbutan-1-amine;ethenesulfonic acid
SMILESC=CS(=O)(=O)O.CCCCN(CCCC)CCCC
InChIInChI=1S/C12H27N.C2H4O3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-2-6(3,4)5/h4-12H2,1-3H3;2H,1H2,(H,3,4,5)
InChIKeyYQRWMOWAELRJDN-UHFFFAOYSA-N
XLogP3.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.47
LogP ≤ 53.71
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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Related Compounds

bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid
CID 173031476
N,N-dihexylhexan-1-amine;sulfuric acid
CID 172853690
bis(N,N-dihexylhexan-1-amine);sulfuric acid
CID 71357248
2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid
CID 131862284
N,N-dibutylbutan-1-amine;hydrogen peroxide
CID 87070191
N,N-dioctyloctan-1-amine;4-ethenylbenzenesulfonic acid
CID 146593126
N,N-dibutylbutan-1-amine;trihydrate
CID 173345147
N,N-dibutylbutan-1-amine;tetrahydrate
CID 172865997
N,N,N',N'-tetrabutylethane-1,2-diamine
CID 5224972
nonakis(N,N-dibutylbutan-1-amine);phosphoric acid
CID 173155970
(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)
CID 173189126
1-(dibutylamino)heptane-4-sulfonic acid
CID 141360225

Frequently Asked Questions

What is the IUPAC name of N,N-dibutylbutan-1-amine;ethenesulfonic acid?
The IUPAC name of N,N-dibutylbutan-1-amine;ethenesulfonic acid (CID 87668144) is N,N-dibutylbutan-1-amine;ethenesulfonic acid.
What is the SMILES notation for N,N-dibutylbutan-1-amine;ethenesulfonic acid?
The canonical SMILES for N,N-dibutylbutan-1-amine;ethenesulfonic acid is C=CS(=O)(=O)O.CCCCN(CCCC)CCCC.
What is the InChIKey of N,N-dibutylbutan-1-amine;ethenesulfonic acid?
The InChIKey is YQRWMOWAELRJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C2H4O3S/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-2-6(3,4)5/h4-12H2,1-3H3;2H,1H2,(H,3,4,5).
What are the key properties of N,N-dibutylbutan-1-amine;ethenesulfonic acid?
N,N-dibutylbutan-1-amine;ethenesulfonic acid has a molecular weight of 293.47 g/mol, XLogP of 3.71, 10 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;ethenesulfonic acid is sourced from PubChem (CID 87668144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).