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

C17H22N2O2PS+ — CID 170081189

IUPAC5,10-dioxo-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine
SMILESCC(C)c1ccc2c([n+]1N)P(=O)(C(C)C)c1ccccc1S2=O
InChIInChI=1S/C17H22N2O2PS/c1-11(2)13-9-10-16-17(19(13)18)22(20,12(3)4)14-7-5-6-8-15(14)23(16)21/h5-12H,18H2,1-4H3/q+1
InChIKeyJWLSZYJHALWACO-UHFFFAOYSA-N
MW349.42 g/mol
LogP2.01
Rot. Bonds2

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

5,10-dioxo-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine (PubChem CID 170081189) has the molecular formula C17H22N2O2PS+ and a molecular weight of 349.42 g/mol. Its IUPAC name is 5,10-dioxo-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine.

Molecular Properties

Compound Name5,10-dioxo-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine
PubChem CID170081189
Molecular FormulaC17H22N2O2PS+
Molecular Weight349.42 g/mol
Exact Mass349.11
IUPAC Name5,10-dioxo-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine
SMILESCC(C)c1ccc2c([n+]1N)P(=O)(C(C)C)c1ccccc1S2=O
InChIInChI=1S/C17H22N2O2PS/c1-11(2)13-9-10-16-17(19(13)18)22(20,12(3)4)14-7-5-6-8-15(14)23(16)21/h5-12H,18H2,1-4H3/q+1
InChIKeyJWLSZYJHALWACO-UHFFFAOYSA-N
XLogP2.01
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5,10-dioxo-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine?
The IUPAC name of 5,10-dioxo-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine (CID 170081189) is 5,10-dioxo-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine.
What is the SMILES notation for 5,10-dioxo-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine?
The canonical SMILES for 5,10-dioxo-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine is CC(C)c1ccc2c([n+]1N)P(=O)(C(C)C)c1ccccc1S2=O.
What is the InChIKey of 5,10-dioxo-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine?
The InChIKey is JWLSZYJHALWACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2PS/c1-11(2)13-9-10-16-17(19(13)18)22(20,12(3)4)14-7-5-6-8-15(14)23(16)21/h5-12H,18H2,1-4H3/q+1.
What are the key properties of 5,10-dioxo-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine?
5,10-dioxo-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine has a molecular weight of 349.42 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dioxo-2,10-di(propan-2-yl)-[1,4]benzothiaphosphinino[3,2-b]pyridin-1-ium-1-amine is sourced from PubChem (CID 170081189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).