1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 5,10-dioxide

C23H25NO2PS+ — CID 170419863

IUPAC1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 5,10-dioxide
SMILESCC(C)c1ccc2c([n+]1-c1ccccc1)P(=O)(C(C)C)c1ccccc1S2=O
InChIInChI=1S/C23H25NO2PS/c1-16(2)19-14-15-22-23(24(19)18-10-6-5-7-11-18)27(25,17(3)4)20-12-8-9-13-21(20)28(22)26/h5-17H,1-4H3/q+1
InChIKeyNAGFKNLSZAIBOJ-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.29
Rot. Bonds3

About 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 5,10-dioxide

1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 5,10-dioxide (PubChem CID 170419863) has the molecular formula C23H25NO2PS+ and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 5,10-dioxide.

Molecular Properties

Compound Name1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 5,10-dioxide
PubChem CID170419863
Molecular FormulaC23H25NO2PS+
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 5,10-dioxide
SMILESCC(C)c1ccc2c([n+]1-c1ccccc1)P(=O)(C(C)C)c1ccccc1S2=O
InChIInChI=1S/C23H25NO2PS/c1-16(2)19-14-15-22-23(24(19)18-10-6-5-7-11-18)27(25,17(3)4)20-12-8-9-13-21(20)28(22)26/h5-17H,1-4H3/q+1
InChIKeyNAGFKNLSZAIBOJ-UHFFFAOYSA-N
XLogP4.29
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 5,10-dioxide?
The IUPAC name of 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 5,10-dioxide (CID 170419863) is 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 5,10-dioxide.
What is the SMILES notation for 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 5,10-dioxide?
The canonical SMILES for 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 5,10-dioxide is CC(C)c1ccc2c([n+]1-c1ccccc1)P(=O)(C(C)C)c1ccccc1S2=O.
What is the InChIKey of 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 5,10-dioxide?
The InChIKey is NAGFKNLSZAIBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2PS/c1-16(2)19-14-15-22-23(24(19)18-10-6-5-7-11-18)27(25,17(3)4)20-12-8-9-13-21(20)28(22)26/h5-17H,1-4H3/q+1.
What are the key properties of 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 5,10-dioxide?
1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 5,10-dioxide has a molecular weight of 410.50 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium 5,10-dioxide is sourced from PubChem (CID 170419863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).