N-(2-methoxy-5-methylphenyl)-4-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride

C25H26ClN3O4S — CID 24789755

IUPACN-(2-methoxy-5-methylphenyl)-4-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(OC)c(OC)c2OC)s1.[Cl-]
InChIInChI=1S/C25H26N3O4S.ClH/c1-16-11-13-20(29-2)19(15-16)26-25-27-28(17-9-7-6-8-10-17)24(33-25)18-12-14-21(30-3)23(32-5)22(18)31-4;/h6-15H,1-5H3,(H,26,27);1H/q+1;/p-1
InChIKeyYVWCRBZPXMVWJB-UHFFFAOYSA-M
MW500.02 g/mol
LogP2.18
Rot. Bonds8

About N-(2-methoxy-5-methylphenyl)-4-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride

N-(2-methoxy-5-methylphenyl)-4-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789755) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-4-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-4-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
PubChem CID24789755
Molecular FormulaC25H26ClN3O4S
Molecular Weight500.02 g/mol
Exact Mass499.13
IUPAC NameN-(2-methoxy-5-methylphenyl)-4-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride
SMILESCOc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(OC)c(OC)c2OC)s1.[Cl-]
InChIInChI=1S/C25H26N3O4S.ClH/c1-16-11-13-20(29-2)19(15-16)26-25-27-28(17-9-7-6-8-10-17)24(33-25)18-12-14-21(30-3)23(32-5)22(18)31-4;/h6-15H,1-5H3,(H,26,27);1H/q+1;/p-1
InChIKeyYVWCRBZPXMVWJB-UHFFFAOYSA-M
XLogP2.18
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methoxy-5-methylphenyl)-4-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-4-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789755) is N-(2-methoxy-5-methylphenyl)-4-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-4-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-4-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(OC)c(OC)c2OC)s1.[Cl-].
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-4-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
The InChIKey is YVWCRBZPXMVWJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26N3O4S.ClH/c1-16-11-13-20(29-2)19(15-16)26-25-27-28(17-9-7-6-8-10-17)24(33-25)18-12-14-21(30-3)23(32-5)22(18)31-4;/h6-15H,1-5H3,(H,26,27);1H/q+1;/p-1.
What are the key properties of N-(2-methoxy-5-methylphenyl)-4-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride?
N-(2-methoxy-5-methylphenyl)-4-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 500.02 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-4-phenyl-5-(2,3,4-trimethoxyphenyl)-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).