3-[4-(1-phenyldiazenylethyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid

C16H20N3O3S+ — CID 91177062

IUPAC3-[4-(1-phenyldiazenylethyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCC(/N=N/c1ccccc1)c1cc[n+](CCCS(=O)(=O)O)cc1
InChIInChI=1S/C16H19N3O3S/c1-14(17-18-16-6-3-2-4-7-16)15-8-11-19(12-9-15)10-5-13-23(20,21)22/h2-4,6-9,11-12,14H,5,10,13H2,1H3/p+1/b18-17+
InChIKeyPNIWLUPFYMUAMB-ISLYRVAYSA-O
MW334.42 g/mol
LogP3.10
Rot. Bonds7

About 3-[4-(1-phenyldiazenylethyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid

3-[4-(1-phenyldiazenylethyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 91177062) has the molecular formula C16H20N3O3S+ and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[4-(1-phenyldiazenylethyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(1-phenyldiazenylethyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID91177062
Molecular FormulaC16H20N3O3S+
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Name3-[4-(1-phenyldiazenylethyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCC(/N=N/c1ccccc1)c1cc[n+](CCCS(=O)(=O)O)cc1
InChIInChI=1S/C16H19N3O3S/c1-14(17-18-16-6-3-2-4-7-16)15-8-11-19(12-9-15)10-5-13-23(20,21)22/h2-4,6-9,11-12,14H,5,10,13H2,1H3/p+1/b18-17+
InChIKeyPNIWLUPFYMUAMB-ISLYRVAYSA-O
XLogP3.10
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-phenyldiazenylethyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(1-phenyldiazenylethyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid (CID 91177062) is 3-[4-(1-phenyldiazenylethyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(1-phenyldiazenylethyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(1-phenyldiazenylethyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid is CC(/N=N/c1ccccc1)c1cc[n+](CCCS(=O)(=O)O)cc1.
What is the InChIKey of 3-[4-(1-phenyldiazenylethyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is PNIWLUPFYMUAMB-ISLYRVAYSA-O. The full InChI is InChI=1S/C16H19N3O3S/c1-14(17-18-16-6-3-2-4-7-16)15-8-11-19(12-9-15)10-5-13-23(20,21)22/h2-4,6-9,11-12,14H,5,10,13H2,1H3/p+1/b18-17+.
What are the key properties of 3-[4-(1-phenyldiazenylethyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
3-[4-(1-phenyldiazenylethyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 334.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-phenyldiazenylethyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 91177062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).