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

C38H33N3OS+2 — CID 123235791

IUPAC1-methyl-6-(3-methyldibenzothiophen-4-yl)-N-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine
SMILESCc1ccccc1Oc1cccc(N(c2ccccc2)c2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C
InChIInChI=1S/C38H33N3OS/c1-26-14-8-10-19-32(26)42-36-23-13-22-35(40(36)4)41(28-15-6-5-7-16-28)34-21-12-18-31(39(34)3)37-27(2)24-25-30-29-17-9-11-20-33(29)43-38(30)37/h5-25H,1-4H3/q+2
InChIKeyIEKNVGOUCVDHLV-UHFFFAOYSA-N
MW579.77 g/mol
LogP9.25
Rot. Bonds6

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

1-methyl-6-(3-methyldibenzothiophen-4-yl)-N-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine (PubChem CID 123235791) has the molecular formula C38H33N3OS+2 and a molecular weight of 579.77 g/mol. Its IUPAC name is 1-methyl-6-(3-methyldibenzothiophen-4-yl)-N-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine.

Molecular Properties

Compound Name1-methyl-6-(3-methyldibenzothiophen-4-yl)-N-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine
PubChem CID123235791
Molecular FormulaC38H33N3OS+2
Molecular Weight579.77 g/mol
Exact Mass579.23
IUPAC Name1-methyl-6-(3-methyldibenzothiophen-4-yl)-N-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine
SMILESCc1ccccc1Oc1cccc(N(c2ccccc2)c2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C
InChIInChI=1S/C38H33N3OS/c1-26-14-8-10-19-32(26)42-36-23-13-22-35(40(36)4)41(28-15-6-5-7-16-28)34-21-12-18-31(39(34)3)37-27(2)24-25-30-29-17-9-11-20-33(29)43-38(30)37/h5-25H,1-4H3/q+2
InChIKeyIEKNVGOUCVDHLV-UHFFFAOYSA-N
XLogP9.25
TPSA20.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.77
LogP ≤ 59.25
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-methyldibenzothiophen-4-yl)-N-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine with MolForge

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Related Compounds

9-[4-[2,6-Di(propan-2-yl)phenyl]-6-[[6-(2-methylbenzo[e][1]benzothiol-5-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-pyridinyl]carbazole
CID 165168077
2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine
CID 118081913
6-(3-methyldibenzofuran-4-yl)-N-[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]-N-phenylpyridin-2-amine
CID 118081915
2-[(3E,5Z)-7-[1-[2,6-di(propan-2-yl)phenyl]imidazol-4-yl]octa-3,5,7-trien-3-yl]oxy-6-(3-methyldibenzothiophen-4-yl)pyridine
CID 118081918
1-Methyl-2-[2-methyl-3-[3-methyl-4-(1-methylpyridin-1-ium-2-yl)dibenzothiophen-2-yl]oxyphenyl]pyridin-1-ium
CID 123155183
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
Dimethyl-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]silane
CID 123314016
2-[3-[1-[2,6-Di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-4-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium
CID 123389613
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
1-Methyl-2-(3-methyldibenzothiophen-4-yl)-6-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]oxypyridin-1-ium
CID 123566333
2-[3-[4-[2,6-Di(propan-2-yl)phenyl]-2-methyl-1,2,4-triazol-2-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium
CID 123573875
1,12-Dimethyl-11-[1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium-2-yl]oxyimidazo[1,2-f]phenanthridin-1-ium
CID 123669696

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(3-methyldibenzothiophen-4-yl)-N-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine?
The IUPAC name of 1-methyl-6-(3-methyldibenzothiophen-4-yl)-N-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine (CID 123235791) is 1-methyl-6-(3-methyldibenzothiophen-4-yl)-N-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine.
What is the SMILES notation for 1-methyl-6-(3-methyldibenzothiophen-4-yl)-N-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine?
The canonical SMILES for 1-methyl-6-(3-methyldibenzothiophen-4-yl)-N-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine is Cc1ccccc1Oc1cccc(N(c2ccccc2)c2cccc(-c3c(C)ccc4c3sc3ccccc34)[n+]2C)[n+]1C.
What is the InChIKey of 1-methyl-6-(3-methyldibenzothiophen-4-yl)-N-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine?
The InChIKey is IEKNVGOUCVDHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3OS/c1-26-14-8-10-19-32(26)42-36-23-13-22-35(40(36)4)41(28-15-6-5-7-16-28)34-21-12-18-31(39(34)3)37-27(2)24-25-30-29-17-9-11-20-33(29)43-38(30)37/h5-25H,1-4H3/q+2.
What are the key properties of 1-methyl-6-(3-methyldibenzothiophen-4-yl)-N-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine?
1-methyl-6-(3-methyldibenzothiophen-4-yl)-N-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine has a molecular weight of 579.77 g/mol, XLogP of 9.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(3-methyldibenzothiophen-4-yl)-N-[1-methyl-6-(2-methylphenoxy)pyridin-1-ium-2-yl]-N-phenylpyridin-1-ium-2-amine is sourced from PubChem (CID 123235791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).