5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine

C25H22N3OS+ — CID 24789693

IUPAC5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine
SMILESCOc1ccc(C)cc1Nc1n[n+](C)c(-c2c3ccccc3cc3ccccc23)s1
InChIInChI=1S/C25H22N3OS/c1-16-12-13-22(29-3)21(14-16)26-25-27-28(2)24(30-25)23-19-10-6-4-8-17(19)15-18-9-5-7-11-20(18)23/h4-15H,1-3H3,(H,26,27)/q+1
InChIKeyOZUKEOSZZFPVIG-UHFFFAOYSA-N
MW412.54 g/mol
LogP6.00
Rot. Bonds4

About 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine

5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine (PubChem CID 24789693) has the molecular formula C25H22N3OS+ and a molecular weight of 412.54 g/mol. Its IUPAC name is 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine.

Molecular Properties

Compound Name5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine
PubChem CID24789693
Molecular FormulaC25H22N3OS+
Molecular Weight412.54 g/mol
Exact Mass412.15
IUPAC Name5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine
SMILESCOc1ccc(C)cc1Nc1n[n+](C)c(-c2c3ccccc3cc3ccccc23)s1
InChIInChI=1S/C25H22N3OS/c1-16-12-13-22(29-3)21(14-16)26-25-27-28(2)24(30-25)23-19-10-6-4-8-17(19)15-18-9-5-7-11-20(18)23/h4-15H,1-3H3,(H,26,27)/q+1
InChIKeyOZUKEOSZZFPVIG-UHFFFAOYSA-N
XLogP6.00
TPSA38.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine?
The IUPAC name of 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine (CID 24789693) is 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine.
What is the SMILES notation for 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine?
The canonical SMILES for 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine is COc1ccc(C)cc1Nc1n[n+](C)c(-c2c3ccccc3cc3ccccc23)s1.
What is the InChIKey of 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine?
The InChIKey is OZUKEOSZZFPVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N3OS/c1-16-12-13-22(29-3)21(14-16)26-25-27-28(2)24(30-25)23-19-10-6-4-8-17(19)15-18-9-5-7-11-20(18)23/h4-15H,1-3H3,(H,26,27)/q+1.
What are the key properties of 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine?
5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine has a molecular weight of 412.54 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine is sourced from PubChem (CID 24789693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).