[6-azaniumyl-1-[[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methoxy]-1-oxohexan-2-yl]-dimethylazanium

C25H31Cl2N5O4S+2 — CID 177125169

About [6-azaniumyl-1-[[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methoxy]-1-oxohexan-2-yl]-dimethylazanium

[6-azaniumyl-1-[[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methoxy]-1-oxohexan-2-yl]-dimethylazanium (PubChem CID 177125169) has the molecular formula C25H31Cl2N5O4S+2 and a molecular weight of 568.53 g/mol. Its IUPAC name is [6-azaniumyl-1-[[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methoxy]-1-oxohexan-2-yl]-dimethylazanium.

Molecular Properties

• Compound Name: [6-azaniumyl-1-[[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methoxy]-1-oxohexan-2-yl]-dimethylazanium
• PubChem CID: 177125169
• Molecular Formula: C25H31Cl2N5O4S+2
• Molecular Weight: 568.53 g/mol
• Exact Mass: 567.15
• IUPAC Name: [6-azaniumyl-1-[[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methoxy]-1-oxohexan-2-yl]-dimethylazanium
• SMILES: C[NH+](C)C(CCCC[NH3+])C(=O)OCn1c(=O)n(Cc2ccc(Cl)cc2)s/c1=N\C(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H29Cl2N5O4S/c1-30(2)21(5-3-4-14-28)23(34)36-16-31-24(29-22(33)18-8-12-20(27)13-9-18)37-32(25(31)35)15-17-6-10-19(26)11-7-17/h6-13,21H,3-5,14-16,28H2,1-2H3/p+2/b29-24-
• InChIKey: DIWWSCTYFDDMOF-OLFWJLLRSA-P
• XLogP: 1.23
• TPSA: 114.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.53
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-azaniumyl-1-[[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methoxy]-1-oxohexan-2-yl]-dimethylazanium?

The IUPAC name of [6-azaniumyl-1-[[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methoxy]-1-oxohexan-2-yl]-dimethylazanium (CID 177125169) is [6-azaniumyl-1-[[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methoxy]-1-oxohexan-2-yl]-dimethylazanium.

What is the SMILES notation for [6-azaniumyl-1-[[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methoxy]-1-oxohexan-2-yl]-dimethylazanium?

The canonical SMILES for [6-azaniumyl-1-[[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methoxy]-1-oxohexan-2-yl]-dimethylazanium is C[NH+](C)C(CCCC[NH3+])C(=O)OCn1c(=O)n(Cc2ccc(Cl)cc2)s/c1=N\C(=O)c1ccc(Cl)cc1.

What is the InChIKey of [6-azaniumyl-1-[[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methoxy]-1-oxohexan-2-yl]-dimethylazanium?

The InChIKey is DIWWSCTYFDDMOF-OLFWJLLRSA-P. The full InChI is InChI=1S/C25H29Cl2N5O4S/c1-30(2)21(5-3-4-14-28)23(34)36-16-31-24(29-22(33)18-8-12-20(27)13-9-18)37-32(25(31)35)15-17-6-10-19(26)11-7-17/h6-13,21H,3-5,14-16,28H2,1-2H3/p+2/b29-24-.

What are the key properties of [6-azaniumyl-1-[[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methoxy]-1-oxohexan-2-yl]-dimethylazanium?

[6-azaniumyl-1-[[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methoxy]-1-oxohexan-2-yl]-dimethylazanium has a molecular weight of 568.53 g/mol, XLogP of 1.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-azaniumyl-1-[[5-(4-chlorobenzoyl)imino-2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazolidin-4-yl]methoxy]-1-oxohexan-2-yl]-dimethylazanium is sourced from PubChem (CID 177125169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).