8-[4-[4-(1,3-thiazol-5-yl)phenyl]pyridin-1-ium-1-yl]octylphosphonic acid

C22H28N2O3PS+ — CID 130309301

IUPAC8-[4-[4-(1,3-thiazol-5-yl)phenyl]pyridin-1-ium-1-yl]octylphosphonic acid
SMILESO=P(O)(O)CCCCCCCC[n+]1ccc(-c2ccc(-c3cncs3)cc2)cc1
InChIInChI=1S/C22H27N2O3PS/c25-28(26,27)16-6-4-2-1-3-5-13-24-14-11-20(12-15-24)19-7-9-21(10-8-19)22-17-23-18-29-22/h7-12,14-15,17-18H,1-6,13,16H2,(H-,25,26,27)/p+1
InChIKeyQOJKPBMPBPGCLX-UHFFFAOYSA-O
MW431.52 g/mol
LogP5.28
Rot. Bonds11

About 8-[4-[4-(1,3-thiazol-5-yl)phenyl]pyridin-1-ium-1-yl]octylphosphonic acid

8-[4-[4-(1,3-thiazol-5-yl)phenyl]pyridin-1-ium-1-yl]octylphosphonic acid (PubChem CID 130309301) has the molecular formula C22H28N2O3PS+ and a molecular weight of 431.52 g/mol. Its IUPAC name is 8-[4-[4-(1,3-thiazol-5-yl)phenyl]pyridin-1-ium-1-yl]octylphosphonic acid.

Molecular Properties

Compound Name8-[4-[4-(1,3-thiazol-5-yl)phenyl]pyridin-1-ium-1-yl]octylphosphonic acid
PubChem CID130309301
Molecular FormulaC22H28N2O3PS+
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name8-[4-[4-(1,3-thiazol-5-yl)phenyl]pyridin-1-ium-1-yl]octylphosphonic acid
SMILESO=P(O)(O)CCCCCCCC[n+]1ccc(-c2ccc(-c3cncs3)cc2)cc1
InChIInChI=1S/C22H27N2O3PS/c25-28(26,27)16-6-4-2-1-3-5-13-24-14-11-20(12-15-24)19-7-9-21(10-8-19)22-17-23-18-29-22/h7-12,14-15,17-18H,1-6,13,16H2,(H-,25,26,27)/p+1
InChIKeyQOJKPBMPBPGCLX-UHFFFAOYSA-O
XLogP5.28
TPSA74.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(1,3-thiazol-5-yl)phenyl]pyridin-1-ium-1-yl]octylphosphonic acid?
The IUPAC name of 8-[4-[4-(1,3-thiazol-5-yl)phenyl]pyridin-1-ium-1-yl]octylphosphonic acid (CID 130309301) is 8-[4-[4-(1,3-thiazol-5-yl)phenyl]pyridin-1-ium-1-yl]octylphosphonic acid.
What is the SMILES notation for 8-[4-[4-(1,3-thiazol-5-yl)phenyl]pyridin-1-ium-1-yl]octylphosphonic acid?
The canonical SMILES for 8-[4-[4-(1,3-thiazol-5-yl)phenyl]pyridin-1-ium-1-yl]octylphosphonic acid is O=P(O)(O)CCCCCCCC[n+]1ccc(-c2ccc(-c3cncs3)cc2)cc1.
What is the InChIKey of 8-[4-[4-(1,3-thiazol-5-yl)phenyl]pyridin-1-ium-1-yl]octylphosphonic acid?
The InChIKey is QOJKPBMPBPGCLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N2O3PS/c25-28(26,27)16-6-4-2-1-3-5-13-24-14-11-20(12-15-24)19-7-9-21(10-8-19)22-17-23-18-29-22/h7-12,14-15,17-18H,1-6,13,16H2,(H-,25,26,27)/p+1.
What are the key properties of 8-[4-[4-(1,3-thiazol-5-yl)phenyl]pyridin-1-ium-1-yl]octylphosphonic acid?
8-[4-[4-(1,3-thiazol-5-yl)phenyl]pyridin-1-ium-1-yl]octylphosphonic acid has a molecular weight of 431.52 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(1,3-thiazol-5-yl)phenyl]pyridin-1-ium-1-yl]octylphosphonic acid is sourced from PubChem (CID 130309301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).