3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid

C27H35N2O3S+ — CID 20823483

IUPAC3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCCC(CC(CC(C)c1ccccc1)c1ccncc1)c1cc[n+](CCCS(=O)(=O)O)cc1
InChIInChI=1S/C27H34N2O3S/c1-3-23(26-12-17-29(18-13-26)16-7-19-33(30,31)32)21-27(25-10-14-28-15-11-25)20-22(2)24-8-5-4-6-9-24/h4-6,8-15,17-18,22-23,27H,3,7,16,19-21H2,1-2H3/p+1
InChIKeyWYHGLWSNHAZBEG-UHFFFAOYSA-O
MW467.66 g/mol
LogP5.51
Rot. Bonds12

About 3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid

3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 20823483) has the molecular formula C27H35N2O3S+ and a molecular weight of 467.66 g/mol. Its IUPAC name is 3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID20823483
Molecular FormulaC27H35N2O3S+
Molecular Weight467.66 g/mol
Exact Mass467.24
IUPAC Name3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCCC(CC(CC(C)c1ccccc1)c1ccncc1)c1cc[n+](CCCS(=O)(=O)O)cc1
InChIInChI=1S/C27H34N2O3S/c1-3-23(26-12-17-29(18-13-26)16-7-19-33(30,31)32)21-27(25-10-14-28-15-11-25)20-22(2)24-8-5-4-6-9-24/h4-6,8-15,17-18,22-23,27H,3,7,16,19-21H2,1-2H3/p+1
InChIKeyWYHGLWSNHAZBEG-UHFFFAOYSA-O
XLogP5.51
TPSA71.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid 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

4-(2,6-diphenyloctan-4-yl)pyridine;methane
CID 157478380
3-[4-[7-[1-[2-(2-methoxyethoxy)ethyl]pyridin-1-ium-4-yl]-3,9-dipyridin-4-yldecan-5-yl]pyridin-1-ium-1-yl]propane-1-sulfonate chloride
CID 159166280
sodium;4-butan-2-ylbenzenesulfonate;6-[4-(5-pyridin-4-ylhexan-3-yl)pyridin-1-ium-1-yl]hexanoic acid
CID 157302763
4-(1-ethyl-3-pyridin-4-ylbutyl)pyridine
CID 18346387
4-(5-phenylhexan-3-yl)benzenesulfonic acid
CID 18731128
1-butan-2-yl-4-(4,6-diphenyloctan-2-yl)benzene
CID 23386381
3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate
CID 20823486
magnesium 4-[6-phenyl-4-(4-sulfonatophenyl)octan-2-yl]benzenesulfonate
CID 172972808
3-[4-(1-phenyldiazenylethyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 91177062
2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid
CID 172972854
bis(butan-2-ylbenzene);[(2S)-4,6-diphenyloctan-2-yl]benzene;ethane;[(5R)-1-ethyl-3-methyl-5-phenylhexyl]benzene;methanesulfonate;2-methylbutane
CID 158207148
1-(2,6-diphenyloctan-4-yl)-4-(3,6-diphenyloctan-4-yl)benzene
CID 143858458

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid (CID 20823483) is 3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid is CCC(CC(CC(C)c1ccccc1)c1ccncc1)c1cc[n+](CCCS(=O)(=O)O)cc1.
What is the InChIKey of 3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is WYHGLWSNHAZBEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H34N2O3S/c1-3-23(26-12-17-29(18-13-26)16-7-19-33(30,31)32)21-27(25-10-14-28-15-11-25)20-22(2)24-8-5-4-6-9-24/h4-6,8-15,17-18,22-23,27H,3,7,16,19-21H2,1-2H3/p+1.
What are the key properties of 3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 467.66 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-phenyl-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 20823483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).