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

C38H30N2OS2+2 — CID 123413987

IUPAC1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium
SMILESCc1ccc2c(sc3ccccc32)c1-c1cccc(Oc2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C
InChIInChI=1S/C38H30N2OS2/c1-23-19-21-27-25-11-5-7-15-31(25)42-37(27)35(23)29-13-9-17-33(39(29)3)41-34-18-10-14-30(40(34)4)36-24(2)20-22-28-26-12-6-8-16-32(26)43-38(28)36/h5-22H,1-4H3/q+2
InChIKeyZHIDMSOVQFJLGI-UHFFFAOYSA-N
MW594.81 g/mol
LogP9.81
Rot. Bonds4

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

1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium (PubChem CID 123413987) has the molecular formula C38H30N2OS2+2 and a molecular weight of 594.81 g/mol. Its IUPAC name is 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium
PubChem CID123413987
Molecular FormulaC38H30N2OS2+2
Molecular Weight594.81 g/mol
Exact Mass594.18
IUPAC Name1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium
SMILESCc1ccc2c(sc3ccccc32)c1-c1cccc(Oc2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C
InChIInChI=1S/C38H30N2OS2/c1-23-19-21-27-25-11-5-7-15-31(25)42-37(27)35(23)29-13-9-17-33(39(29)3)41-34-18-10-14-30(40(34)4)36-24(2)20-22-28-26-12-6-8-16-32(26)43-38(28)36/h5-22H,1-4H3/q+2
InChIKeyZHIDMSOVQFJLGI-UHFFFAOYSA-N
XLogP9.81
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.81
LogP ≤ 59.81
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-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium?
The IUPAC name of 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium (CID 123413987) is 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(3-methyldibenzothiophen-4-yl)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-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium?
The canonical SMILES for 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium is Cc1ccc2c(sc3ccccc32)c1-c1cccc(Oc2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C.
What is the InChIKey of 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium?
The InChIKey is ZHIDMSOVQFJLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N2OS2/c1-23-19-21-27-25-11-5-7-15-31(25)42-37(27)35(23)29-13-9-17-33(39(29)3)41-34-18-10-14-30(40(34)4)36-24(2)20-22-28-26-12-6-8-16-32(26)43-38(28)36/h5-22H,1-4H3/q+2.
What are the key properties of 1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium?
1-methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium has a molecular weight of 594.81 g/mol, XLogP of 9.81, 4 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-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxypyridin-1-ium is sourced from PubChem (CID 123413987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).