2-[3-[2-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium

C41H42N4OS+2 — CID 123804774

IUPAC2-[3-[2-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium
SMILESCc1ccc2c(sc3ccccc32)c1-c1cccc(Oc2cccc(-c3n(-c4c(C(C)C)cccc4C(C)C)nc[n+]3C)c2C)[n+]1C
InChIInChI=1S/C41H42N4OS/c1-25(2)29-15-11-16-30(26(3)4)39(29)45-41(43(7)24-42-45)31-17-12-19-35(28(31)6)46-37-21-13-18-34(44(37)8)38-27(5)22-23-33-32-14-9-10-20-36(32)47-40(33)38/h9-26H,1-8H3/q+2
InChIKeyRWEIPSPMNWUTGT-UHFFFAOYSA-N
MW638.88 g/mol
LogP9.88
Rot. Bonds7

About 2-[3-[2-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium

2-[3-[2-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium (PubChem CID 123804774) has the molecular formula C41H42N4OS+2 and a molecular weight of 638.88 g/mol. Its IUPAC name is 2-[3-[2-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name2-[3-[2-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium
PubChem CID123804774
Molecular FormulaC41H42N4OS+2
Molecular Weight638.88 g/mol
Exact Mass638.31
IUPAC Name2-[3-[2-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium
SMILESCc1ccc2c(sc3ccccc32)c1-c1cccc(Oc2cccc(-c3n(-c4c(C(C)C)cccc4C(C)C)nc[n+]3C)c2C)[n+]1C
InChIInChI=1S/C41H42N4OS/c1-25(2)29-15-11-16-30(26(3)4)39(29)45-41(43(7)24-42-45)31-17-12-19-35(28(31)6)46-37-21-13-18-34(44(37)8)38-27(5)22-23-33-32-14-9-10-20-36(32)47-40(33)38/h9-26H,1-8H3/q+2
InChIKeyRWEIPSPMNWUTGT-UHFFFAOYSA-N
XLogP9.88
TPSA34.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.88
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[3-[2-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium?
The IUPAC name of 2-[3-[2-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium (CID 123804774) is 2-[3-[2-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium.
What is the SMILES notation for 2-[3-[2-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium?
The canonical SMILES for 2-[3-[2-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium is Cc1ccc2c(sc3ccccc32)c1-c1cccc(Oc2cccc(-c3n(-c4c(C(C)C)cccc4C(C)C)nc[n+]3C)c2C)[n+]1C.
What is the InChIKey of 2-[3-[2-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium?
The InChIKey is RWEIPSPMNWUTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N4OS/c1-25(2)29-15-11-16-30(26(3)4)39(29)45-41(43(7)24-42-45)31-17-12-19-35(28(31)6)46-37-21-13-18-34(44(37)8)38-27(5)22-23-33-32-14-9-10-20-36(32)47-40(33)38/h9-26H,1-8H3/q+2.
What are the key properties of 2-[3-[2-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium?
2-[3-[2-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium has a molecular weight of 638.88 g/mol, XLogP of 9.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-2-methylphenoxy]-1-methyl-6-(3-methyldibenzothiophen-4-yl)pyridin-1-ium is sourced from PubChem (CID 123804774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).