1-methyl-2-[2-methyl-3-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzothiophen-2-yl]oxyphenyl]pyridin-1-ium

C32H28N2OS+2 — CID 123155183

IUPAC1-methyl-2-[2-methyl-3-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzothiophen-2-yl]oxyphenyl]pyridin-1-ium
SMILESCc1c(Oc2cc3c(sc4ccccc43)c(-c3cccc[n+]3C)c2C)cccc1-c1cccc[n+]1C
InChIInChI=1S/C32H28N2OS/c1-21-23(26-14-7-9-18-33(26)3)13-11-16-28(21)35-29-20-25-24-12-5-6-17-30(24)36-32(25)31(22(29)2)27-15-8-10-19-34(27)4/h5-20H,1-4H3/q+2
InChIKeyBPPTWLDNEFHTKU-UHFFFAOYSA-N
MW488.66 g/mol
LogP7.45
Rot. Bonds4

About 1-methyl-2-[2-methyl-3-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzothiophen-2-yl]oxyphenyl]pyridin-1-ium

1-methyl-2-[2-methyl-3-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzothiophen-2-yl]oxyphenyl]pyridin-1-ium (PubChem CID 123155183) has the molecular formula C32H28N2OS+2 and a molecular weight of 488.66 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-3-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzothiophen-2-yl]oxyphenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-3-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzothiophen-2-yl]oxyphenyl]pyridin-1-ium
PubChem CID123155183
Molecular FormulaC32H28N2OS+2
Molecular Weight488.66 g/mol
Exact Mass488.19
IUPAC Name1-methyl-2-[2-methyl-3-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzothiophen-2-yl]oxyphenyl]pyridin-1-ium
SMILESCc1c(Oc2cc3c(sc4ccccc43)c(-c3cccc[n+]3C)c2C)cccc1-c1cccc[n+]1C
InChIInChI=1S/C32H28N2OS/c1-21-23(26-14-7-9-18-33(26)3)13-11-16-28(21)35-29-20-25-24-12-5-6-17-30(24)36-32(25)31(22(29)2)27-15-8-10-19-34(27)4/h5-20H,1-4H3/q+2
InChIKeyBPPTWLDNEFHTKU-UHFFFAOYSA-N
XLogP7.45
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-methyl-3-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzothiophen-2-yl]oxyphenyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[2-methyl-3-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzothiophen-2-yl]oxyphenyl]pyridin-1-ium (CID 123155183) is 1-methyl-2-[2-methyl-3-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzothiophen-2-yl]oxyphenyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[2-methyl-3-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzothiophen-2-yl]oxyphenyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[2-methyl-3-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzothiophen-2-yl]oxyphenyl]pyridin-1-ium is Cc1c(Oc2cc3c(sc4ccccc43)c(-c3cccc[n+]3C)c2C)cccc1-c1cccc[n+]1C.
What is the InChIKey of 1-methyl-2-[2-methyl-3-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzothiophen-2-yl]oxyphenyl]pyridin-1-ium?
The InChIKey is BPPTWLDNEFHTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2OS/c1-21-23(26-14-7-9-18-33(26)3)13-11-16-28(21)35-29-20-25-24-12-5-6-17-30(24)36-32(25)31(22(29)2)27-15-8-10-19-34(27)4/h5-20H,1-4H3/q+2.
What are the key properties of 1-methyl-2-[2-methyl-3-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzothiophen-2-yl]oxyphenyl]pyridin-1-ium?
1-methyl-2-[2-methyl-3-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzothiophen-2-yl]oxyphenyl]pyridin-1-ium has a molecular weight of 488.66 g/mol, XLogP of 7.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-methyl-3-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzothiophen-2-yl]oxyphenyl]pyridin-1-ium is sourced from PubChem (CID 123155183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).