N-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride

C29H26ClN3OS — CID 24789726

IUPACN-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(OCc4ccccc4)cc3)s2)cc1.[Cl-]
InChIInChI=1S/C29H26N3OS.ClH/c1-2-22-13-17-25(18-14-22)30-29-31-32(26-11-7-4-8-12-26)28(34-29)24-15-19-27(20-16-24)33-21-23-9-5-3-6-10-23;/h3-20H,2,21H2,1H3,(H,30,31);1H/q+1;/p-1
InChIKeyZZCVRRJJAWXULF-UHFFFAOYSA-M
MW500.07 g/mol
LogP3.98
Rot. Bonds8

About N-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride

N-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789726) has the molecular formula C29H26ClN3OS and a molecular weight of 500.07 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789726
Molecular FormulaC29H26ClN3OS
Molecular Weight500.07 g/mol
Exact Mass499.15
IUPAC NameN-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(OCc4ccccc4)cc3)s2)cc1.[Cl-]
InChIInChI=1S/C29H26N3OS.ClH/c1-2-22-13-17-25(18-14-22)30-29-31-32(26-11-7-4-8-12-26)28(34-29)24-15-19-27(20-16-24)33-21-23-9-5-3-6-10-23;/h3-20H,2,21H2,1H3,(H,30,31);1H/q+1;/p-1
InChIKeyZZCVRRJJAWXULF-UHFFFAOYSA-M
XLogP3.98
TPSA38.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.07
LogP ≤ 53.98
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 N-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of N-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789726) is N-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for N-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for N-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride is CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(OCc4ccccc4)cc3)s2)cc1.[Cl-].
What is the InChIKey of N-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is ZZCVRRJJAWXULF-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H26N3OS.ClH/c1-2-22-13-17-25(18-14-22)30-29-31-32(26-11-7-4-8-12-26)28(34-29)24-15-19-27(20-16-24)33-21-23-9-5-3-6-10-23;/h3-20H,2,21H2,1H3,(H,30,31);1H/q+1;/p-1.
What are the key properties of N-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
N-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 500.07 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-phenyl-5-(4-phenylmethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).