(1,2-dimethylimidazo[1,2-a]pyridin-4-ium-3-yl)-diphenyl-sulfanylidene-λ5-phosphane;methanesulfonate

C22H23N2O3PS2 — CID 46930973

IUPAC(1,2-dimethylimidazo[1,2-a]pyridin-4-ium-3-yl)-diphenyl-sulfanylidene-λ5-phosphane;methanesulfonate
SMILESCS(=O)(=O)[O-].Cc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C
InChIInChI=1S/C21H20N2PS.CH4O3S/c1-17-21(23-16-10-9-15-20(23)22(17)2)24(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19;1-5(2,3)4/h3-16H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBQUUUOOBUWAQSJ-UHFFFAOYSA-M
MW458.55 g/mol
LogP1.99
Rot. Bonds3

About (1,2-dimethylimidazo[1,2-a]pyridin-4-ium-3-yl)-diphenyl-sulfanylidene-λ5-phosphane;methanesulfonate

(1,2-dimethylimidazo[1,2-a]pyridin-4-ium-3-yl)-diphenyl-sulfanylidene-λ5-phosphane;methanesulfonate (PubChem CID 46930973) has the molecular formula C22H23N2O3PS2 and a molecular weight of 458.55 g/mol. Its IUPAC name is (1,2-dimethylimidazo[1,2-a]pyridin-4-ium-3-yl)-diphenyl-sulfanylidene-λ5-phosphane;methanesulfonate.

Molecular Properties

Compound Name(1,2-dimethylimidazo[1,2-a]pyridin-4-ium-3-yl)-diphenyl-sulfanylidene-λ5-phosphane;methanesulfonate
PubChem CID46930973
Molecular FormulaC22H23N2O3PS2
Molecular Weight458.55 g/mol
Exact Mass458.09
IUPAC Name(1,2-dimethylimidazo[1,2-a]pyridin-4-ium-3-yl)-diphenyl-sulfanylidene-λ5-phosphane;methanesulfonate
SMILESCS(=O)(=O)[O-].Cc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C
InChIInChI=1S/C21H20N2PS.CH4O3S/c1-17-21(23-16-10-9-15-20(23)22(17)2)24(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19;1-5(2,3)4/h3-16H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBQUUUOOBUWAQSJ-UHFFFAOYSA-M
XLogP1.99
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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 (1,2-dimethylimidazo[1,2-a]pyridin-4-ium-3-yl)-diphenyl-sulfanylidene-λ5-phosphane;methanesulfonate?
The IUPAC name of (1,2-dimethylimidazo[1,2-a]pyridin-4-ium-3-yl)-diphenyl-sulfanylidene-λ5-phosphane;methanesulfonate (CID 46930973) is (1,2-dimethylimidazo[1,2-a]pyridin-4-ium-3-yl)-diphenyl-sulfanylidene-λ5-phosphane;methanesulfonate.
What is the SMILES notation for (1,2-dimethylimidazo[1,2-a]pyridin-4-ium-3-yl)-diphenyl-sulfanylidene-λ5-phosphane;methanesulfonate?
The canonical SMILES for (1,2-dimethylimidazo[1,2-a]pyridin-4-ium-3-yl)-diphenyl-sulfanylidene-λ5-phosphane;methanesulfonate is CS(=O)(=O)[O-].Cc1c(P(=S)(c2ccccc2)c2ccccc2)[n+]2ccccc2n1C.
What is the InChIKey of (1,2-dimethylimidazo[1,2-a]pyridin-4-ium-3-yl)-diphenyl-sulfanylidene-λ5-phosphane;methanesulfonate?
The InChIKey is BQUUUOOBUWAQSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20N2PS.CH4O3S/c1-17-21(23-16-10-9-15-20(23)22(17)2)24(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19;1-5(2,3)4/h3-16H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of (1,2-dimethylimidazo[1,2-a]pyridin-4-ium-3-yl)-diphenyl-sulfanylidene-λ5-phosphane;methanesulfonate?
(1,2-dimethylimidazo[1,2-a]pyridin-4-ium-3-yl)-diphenyl-sulfanylidene-λ5-phosphane;methanesulfonate has a molecular weight of 458.55 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethylimidazo[1,2-a]pyridin-4-ium-3-yl)-diphenyl-sulfanylidene-λ5-phosphane;methanesulfonate is sourced from PubChem (CID 46930973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).