5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-naphthalen-1-yl-1,3,4-thiadiazol-4-ium-2-amine chloride

C22H22ClN3OS — CID 24789714

IUPAC5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-naphthalen-1-yl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(-c2sc(Nc3cccc4ccccc34)n[n+]2C)c(C)c1C.[Cl-]
InChIInChI=1S/C22H22N3OS.ClH/c1-14-15(2)20(26-4)13-12-17(14)21-25(3)24-22(27-21)23-19-11-7-9-16-8-5-6-10-18(16)19;/h5-13H,1-4H3,(H,23,24);1H/q+1;/p-1
InChIKeyKKNLYMRYHRCIIN-UHFFFAOYSA-M
MW411.96 g/mol
LogP2.16
Rot. Bonds4

About 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-naphthalen-1-yl-1,3,4-thiadiazol-4-ium-2-amine chloride

5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-naphthalen-1-yl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789714) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-naphthalen-1-yl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound Name5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-naphthalen-1-yl-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789714
Molecular FormulaC22H22ClN3OS
Molecular Weight411.96 g/mol
Exact Mass411.12
IUPAC Name5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-naphthalen-1-yl-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(-c2sc(Nc3cccc4ccccc34)n[n+]2C)c(C)c1C.[Cl-]
InChIInChI=1S/C22H22N3OS.ClH/c1-14-15(2)20(26-4)13-12-17(14)21-25(3)24-22(27-21)23-19-11-7-9-16-8-5-6-10-18(16)19;/h5-13H,1-4H3,(H,23,24);1H/q+1;/p-1
InChIKeyKKNLYMRYHRCIIN-UHFFFAOYSA-M
XLogP2.16
TPSA38.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 52.16
H-Bond Donors ≤ 51
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 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-naphthalen-1-yl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-naphthalen-1-yl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789714) is 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-naphthalen-1-yl-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-naphthalen-1-yl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-naphthalen-1-yl-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1ccc(-c2sc(Nc3cccc4ccccc34)n[n+]2C)c(C)c1C.[Cl-].
What is the InChIKey of 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-naphthalen-1-yl-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is KKNLYMRYHRCIIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22N3OS.ClH/c1-14-15(2)20(26-4)13-12-17(14)21-25(3)24-22(27-21)23-19-11-7-9-16-8-5-6-10-18(16)19;/h5-13H,1-4H3,(H,23,24);1H/q+1;/p-1.
What are the key properties of 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-naphthalen-1-yl-1,3,4-thiadiazol-4-ium-2-amine chloride?
5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-naphthalen-1-yl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 411.96 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-2,3-dimethylphenyl)-4-methyl-N-naphthalen-1-yl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).