2-[4-[2-(4-amino-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-amino-3,5-dichlorophenyl)-N-hydroxyacetamide chloride

C21H25Cl5N6O4 — CID 18424631

About 2-[4-[2-(4-amino-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-amino-3,5-dichlorophenyl)-N-hydroxyacetamide chloride

2-[4-[2-(4-amino-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-amino-3,5-dichlorophenyl)-N-hydroxyacetamide chloride (PubChem CID 18424631) has the molecular formula C21H25Cl5N6O4 and a molecular weight of 602.73 g/mol. Its IUPAC name is 2-[4-[2-(4-amino-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-amino-3,5-dichlorophenyl)-N-hydroxyacetamide chloride.

Molecular Properties

• Compound Name: 2-[4-[2-(4-amino-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-amino-3,5-dichlorophenyl)-N-hydroxyacetamide chloride
• PubChem CID: 18424631
• Molecular Formula: C21H25Cl5N6O4
• Molecular Weight: 602.73 g/mol
• Exact Mass: 600.04
• IUPAC Name: 2-[4-[2-(4-amino-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-amino-3,5-dichlorophenyl)-N-hydroxyacetamide chloride
• SMILES: C[N+]1(CC(=O)N(O)c2cc(Cl)c(N)c(Cl)c2)CCN(CC(=O)N(O)c2cc(Cl)c(N)c(Cl)c2)CC1.[Cl-]
• InChI: InChI=1S/C21H25Cl4N6O4.ClH/c1-31(11-19(33)30(35)13-8-16(24)21(27)17(25)9-13)4-2-28(3-5-31)10-18(32)29(34)12-6-14(22)20(26)15(23)7-12;/h6-9,34-35H,2-5,10-11,26-27H2,1H3;1H/q+1;/p-1
• InChIKey: QGTQBMXDFURJGT-UHFFFAOYSA-M
• XLogP: 0.38
• TPSA: 136.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-amino-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-amino-3,5-dichlorophenyl)-N-hydroxyacetamide chloride?

The IUPAC name of 2-[4-[2-(4-amino-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-amino-3,5-dichlorophenyl)-N-hydroxyacetamide chloride (CID 18424631) is 2-[4-[2-(4-amino-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-amino-3,5-dichlorophenyl)-N-hydroxyacetamide chloride.

What is the SMILES notation for 2-[4-[2-(4-amino-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-amino-3,5-dichlorophenyl)-N-hydroxyacetamide chloride?

The canonical SMILES for 2-[4-[2-(4-amino-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-amino-3,5-dichlorophenyl)-N-hydroxyacetamide chloride is C[N+]1(CC(=O)N(O)c2cc(Cl)c(N)c(Cl)c2)CCN(CC(=O)N(O)c2cc(Cl)c(N)c(Cl)c2)CC1.[Cl-].

What is the InChIKey of 2-[4-[2-(4-amino-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-amino-3,5-dichlorophenyl)-N-hydroxyacetamide chloride?

The InChIKey is QGTQBMXDFURJGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25Cl4N6O4.ClH/c1-31(11-19(33)30(35)13-8-16(24)21(27)17(25)9-13)4-2-28(3-5-31)10-18(32)29(34)12-6-14(22)20(26)15(23)7-12;/h6-9,34-35H,2-5,10-11,26-27H2,1H3;1H/q+1;/p-1.

What are the key properties of 2-[4-[2-(4-amino-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-amino-3,5-dichlorophenyl)-N-hydroxyacetamide chloride?

2-[4-[2-(4-amino-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-amino-3,5-dichlorophenyl)-N-hydroxyacetamide chloride has a molecular weight of 602.73 g/mol, XLogP of 0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-amino-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-amino-3,5-dichlorophenyl)-N-hydroxyacetamide chloride is sourced from PubChem (CID 18424631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).