[4-[4-[4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]anilino]methylidene-dimethylazanium

C30H34Cl2N7O2+ — CID 19830013

About [4-[4-[4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]anilino]methylidene-dimethylazanium

[4-[4-[4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]anilino]methylidene-dimethylazanium (PubChem CID 19830013) has the molecular formula C30H34Cl2N7O2+ and a molecular weight of 595.56 g/mol. Its IUPAC name is [4-[4-[4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]anilino]methylidene-dimethylazanium.

Molecular Properties

• Compound Name: [4-[4-[4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]anilino]methylidene-dimethylazanium
• PubChem CID: 19830013
• Molecular Formula: C30H34Cl2N7O2+
• Molecular Weight: 595.56 g/mol
• Exact Mass: 594.21
• IUPAC Name: [4-[4-[4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]anilino]methylidene-dimethylazanium
• SMILES: C[N+](C)=CNc1ccc(N2CCN(c3ccc(OCC(O)(Cn4cncn4)c4ccc(Cl)cc4Cl)cc3)CC2)cc1
• InChI: InChI=1S/C30H33Cl2N7O2/c1-36(2)22-34-24-4-6-25(7-5-24)37-13-15-38(16-14-37)26-8-10-27(11-9-26)41-19-30(40,18-39-21-33-20-35-39)28-12-3-23(31)17-29(28)32/h3-12,17,20-22,40H,13-16,18-19H2,1-2H3/p+1
• InChIKey: KLNSYJZCAXPOJO-UHFFFAOYSA-O
• XLogP: 4.59
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.56
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]anilino]methylidene-dimethylazanium?

The IUPAC name of [4-[4-[4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]anilino]methylidene-dimethylazanium (CID 19830013) is [4-[4-[4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]anilino]methylidene-dimethylazanium.

What is the SMILES notation for [4-[4-[4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]anilino]methylidene-dimethylazanium?

The canonical SMILES for [4-[4-[4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]anilino]methylidene-dimethylazanium is C[N+](C)=CNc1ccc(N2CCN(c3ccc(OCC(O)(Cn4cncn4)c4ccc(Cl)cc4Cl)cc3)CC2)cc1.

What is the InChIKey of [4-[4-[4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]anilino]methylidene-dimethylazanium?

The InChIKey is KLNSYJZCAXPOJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33Cl2N7O2/c1-36(2)22-34-24-4-6-25(7-5-24)37-13-15-38(16-14-37)26-8-10-27(11-9-26)41-19-30(40,18-39-21-33-20-35-39)28-12-3-23(31)17-29(28)32/h3-12,17,20-22,40H,13-16,18-19H2,1-2H3/p+1.

What are the key properties of [4-[4-[4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]anilino]methylidene-dimethylazanium?

[4-[4-[4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]anilino]methylidene-dimethylazanium has a molecular weight of 595.56 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazin-1-yl]anilino]methylidene-dimethylazanium is sourced from PubChem (CID 19830013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).