1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine

C44H35N3OS+2 — CID 123251649

IUPAC1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine
SMILESCc1ccc2c(oc3ccccc32)c1-c1cccc(N(c2ccccc2)c2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C
InChIInChI=1S/C44H35N3OS/c1-28-24-26-33-31-16-8-10-20-37(31)48-43(33)41(28)35-18-12-22-39(45(35)3)47(30-14-6-5-7-15-30)40-23-13-19-36(46(40)4)42-29(2)25-27-34-32-17-9-11-21-38(32)49-44(34)42/h5-27H,1-4H3/q+2
InChIKeyQTUNSWNWVYELOE-UHFFFAOYSA-N
MW653.85 g/mol
LogP11.02
Rot. Bonds5

About 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine

1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine (PubChem CID 123251649) has the molecular formula C44H35N3OS+2 and a molecular weight of 653.85 g/mol. Its IUPAC name is 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine.

Molecular Properties

Compound Name1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine
PubChem CID123251649
Molecular FormulaC44H35N3OS+2
Molecular Weight653.85 g/mol
Exact Mass653.25
IUPAC Name1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine
SMILESCc1ccc2c(oc3ccccc32)c1-c1cccc(N(c2ccccc2)c2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C
InChIInChI=1S/C44H35N3OS/c1-28-24-26-33-31-16-8-10-20-37(31)48-43(33)41(28)35-18-12-22-39(45(35)3)47(30-14-6-5-7-15-30)40-23-13-19-36(46(40)4)42-29(2)25-27-34-32-17-9-11-21-38(32)49-44(34)42/h5-27H,1-4H3/q+2
InChIKeyQTUNSWNWVYELOE-UHFFFAOYSA-N
XLogP11.02
TPSA24.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine?
The IUPAC name of 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine (CID 123251649) is 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine.
What is the SMILES notation for 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine?
The canonical SMILES for 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine is Cc1ccc2c(oc3ccccc32)c1-c1cccc(N(c2ccccc2)c2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C.
What is the InChIKey of 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine?
The InChIKey is QTUNSWNWVYELOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N3OS/c1-28-24-26-33-31-16-8-10-20-37(31)48-43(33)41(28)35-18-12-22-39(45(35)3)47(30-14-6-5-7-15-30)40-23-13-19-36(46(40)4)42-29(2)25-27-34-32-17-9-11-21-38(32)49-44(34)42/h5-27H,1-4H3/q+2.
What are the key properties of 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine?
1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine has a molecular weight of 653.85 g/mol, XLogP of 11.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(3-methyldibenzofuran-4-yl)-N-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine is sourced from PubChem (CID 123251649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).