1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxypyridin-1-ium

C32H28N2O2S+2 — CID 123566333

IUPAC1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxypyridin-1-ium
SMILESCc1ccccc1Oc1cccc(Oc2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C
InChIInChI=1S/C32H28N2O2S/c1-21-11-5-7-14-26(21)35-29-17-10-18-30(34(29)4)36-28-16-9-13-25(33(28)3)31-22(2)19-20-24-23-12-6-8-15-27(23)37-32(24)31/h5-20H,1-4H3/q+2
InChIKeyMAYQTDNHPZPHPR-UHFFFAOYSA-N
MW504.66 g/mol
LogP7.57
Rot. Bonds5

About 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxypyridin-1-ium

1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxypyridin-1-ium (PubChem CID 123566333) has the molecular formula C32H28N2O2S+2 and a molecular weight of 504.66 g/mol. Its IUPAC name is 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxypyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxypyridin-1-ium
PubChem CID123566333
Molecular FormulaC32H28N2O2S+2
Molecular Weight504.66 g/mol
Exact Mass504.19
IUPAC Name1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxypyridin-1-ium
SMILESCc1ccccc1Oc1cccc(Oc2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C
InChIInChI=1S/C32H28N2O2S/c1-21-11-5-7-14-26(21)35-29-17-10-18-30(34(29)4)36-28-16-9-13-25(33(28)3)31-22(2)19-20-24-23-12-6-8-15-27(23)37-32(24)31/h5-20H,1-4H3/q+2
InChIKeyMAYQTDNHPZPHPR-UHFFFAOYSA-N
XLogP7.57
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxypyridin-1-ium?
The IUPAC name of 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxypyridin-1-ium (CID 123566333) is 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxypyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxypyridin-1-ium?
The canonical SMILES for 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxypyridin-1-ium is Cc1ccccc1Oc1cccc(Oc2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C.
What is the InChIKey of 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxypyridin-1-ium?
The InChIKey is MAYQTDNHPZPHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O2S/c1-21-11-5-7-14-26(21)35-29-17-10-18-30(34(29)4)36-28-16-9-13-25(33(28)3)31-22(2)19-20-24-23-12-6-8-15-27(23)37-32(24)31/h5-20H,1-4H3/q+2.
What are the key properties of 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxypyridin-1-ium?
1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxypyridin-1-ium has a molecular weight of 504.66 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxypyridin-1-ium is sourced from PubChem (CID 123566333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).