5-(2-chloroanilino)pentane-1-sulfonate;tetrabutylazanium

C27H51ClN2O3S — CID 22416084

IUPAC5-(2-chloroanilino)pentane-1-sulfonate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])CCCCCNc1ccccc1Cl
InChIInChI=1S/C16H36N.C11H16ClNO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;12-10-6-2-3-7-11(10)13-8-4-1-5-9-17(14,15)16/h5-16H2,1-4H3;2-3,6-7,13H,1,4-5,8-9H2,(H,14,15,16)/q+1;/p-1
InChIKeyGBTIFZLFYKFYKM-UHFFFAOYSA-M
MW519.24 g/mol
LogP7.47
Rot. Bonds19

About 5-(2-chloroanilino)pentane-1-sulfonate;tetrabutylazanium

5-(2-chloroanilino)pentane-1-sulfonate;tetrabutylazanium (PubChem CID 22416084) has the molecular formula C27H51ClN2O3S and a molecular weight of 519.24 g/mol. Its IUPAC name is 5-(2-chloroanilino)pentane-1-sulfonate;tetrabutylazanium.

Molecular Properties

Compound Name5-(2-chloroanilino)pentane-1-sulfonate;tetrabutylazanium
PubChem CID22416084
Molecular FormulaC27H51ClN2O3S
Molecular Weight519.24 g/mol
Exact Mass518.33
IUPAC Name5-(2-chloroanilino)pentane-1-sulfonate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])CCCCCNc1ccccc1Cl
InChIInChI=1S/C16H36N.C11H16ClNO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;12-10-6-2-3-7-11(10)13-8-4-1-5-9-17(14,15)16/h5-16H2,1-4H3;2-3,6-7,13H,1,4-5,8-9H2,(H,14,15,16)/q+1;/p-1
InChIKeyGBTIFZLFYKFYKM-UHFFFAOYSA-M
XLogP7.47
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.24
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-(2-chloroanilino)pentane-1-sulfonate;tetrabutylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chlorophenyl)-N',N'-dioctylpropane-1,3-diamine
CID 175592043
sodium 6-(2-methoxyanilino)hexane-1-sulfonate
CID 23692010
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
4-chlorobutane-1-sulfonate;tetrabutylazanium
CID 86654806
3-chloro-2-methyl-N-octylaniline
CID 43129192
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
tris(dodecane-1-sulfonate);indium(3+)
CID 24796202
N,N-dimethyl-2-(octylamino)benzenesulfonamide
CID 115568876
3-chloro-1-N-decylbenzene-1,2-diamine
CID 104834723
3-chloro-2-fluoro-N-octylaniline
CID 43129398
3-chloro-1-N-hexylbenzene-1,2-diamine
CID 104834589
sodium;benzene;dodecane-1-sulfonate
CID 87709853

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroanilino)pentane-1-sulfonate;tetrabutylazanium?
The IUPAC name of 5-(2-chloroanilino)pentane-1-sulfonate;tetrabutylazanium (CID 22416084) is 5-(2-chloroanilino)pentane-1-sulfonate;tetrabutylazanium.
What is the SMILES notation for 5-(2-chloroanilino)pentane-1-sulfonate;tetrabutylazanium?
The canonical SMILES for 5-(2-chloroanilino)pentane-1-sulfonate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])CCCCCNc1ccccc1Cl.
What is the InChIKey of 5-(2-chloroanilino)pentane-1-sulfonate;tetrabutylazanium?
The InChIKey is GBTIFZLFYKFYKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C11H16ClNO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;12-10-6-2-3-7-11(10)13-8-4-1-5-9-17(14,15)16/h5-16H2,1-4H3;2-3,6-7,13H,1,4-5,8-9H2,(H,14,15,16)/q+1;/p-1.
What are the key properties of 5-(2-chloroanilino)pentane-1-sulfonate;tetrabutylazanium?
5-(2-chloroanilino)pentane-1-sulfonate;tetrabutylazanium has a molecular weight of 519.24 g/mol, XLogP of 7.47, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroanilino)pentane-1-sulfonate;tetrabutylazanium is sourced from PubChem (CID 22416084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).