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

C25H29Cl4N6O6+ — CID 18424608

IUPAC2-[4-[2-(4-acetamido-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-acetamido-3,5-dichlorophenyl)-N-hydroxyacetamide
SMILESCC(=O)Nc1c(Cl)cc(N(O)C(=O)CN2CC[N+](C)(CC(=O)N(O)c3cc(Cl)c(NC(C)=O)c(Cl)c3)CC2)cc1Cl
InChIInChI=1S/C25H28Cl4N6O6/c1-14(36)30-24-18(26)8-16(9-19(24)27)33(40)22(38)12-32-4-6-35(3,7-5-32)13-23(39)34(41)17-10-20(28)25(21(29)11-17)31-15(2)37/h8-11,40-41H,4-7,12-13H2,1-3H3,(H-,30,31,36,37)/p+1
InChIKeyFBDKAIPMADGVQJ-UHFFFAOYSA-O
MW651.36 g/mol
LogP4.12
Rot. Bonds8

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

2-[4-[2-(4-acetamido-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-acetamido-3,5-dichlorophenyl)-N-hydroxyacetamide (PubChem CID 18424608) has the molecular formula C25H29Cl4N6O6+ and a molecular weight of 651.36 g/mol. Its IUPAC name is 2-[4-[2-(4-acetamido-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-acetamido-3,5-dichlorophenyl)-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[4-[2-(4-acetamido-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-acetamido-3,5-dichlorophenyl)-N-hydroxyacetamide
PubChem CID18424608
Molecular FormulaC25H29Cl4N6O6+
Molecular Weight651.36 g/mol
Exact Mass649.09
IUPAC Name2-[4-[2-(4-acetamido-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-acetamido-3,5-dichlorophenyl)-N-hydroxyacetamide
SMILESCC(=O)Nc1c(Cl)cc(N(O)C(=O)CN2CC[N+](C)(CC(=O)N(O)c3cc(Cl)c(NC(C)=O)c(Cl)c3)CC2)cc1Cl
InChIInChI=1S/C25H28Cl4N6O6/c1-14(36)30-24-18(26)8-16(9-19(24)27)33(40)22(38)12-32-4-6-35(3,7-5-32)13-23(39)34(41)17-10-20(28)25(21(29)11-17)31-15(2)37/h8-11,40-41H,4-7,12-13H2,1-3H3,(H-,30,31,36,37)/p+1
InChIKeyFBDKAIPMADGVQJ-UHFFFAOYSA-O
XLogP4.12
TPSA142.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.36
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-acetamido-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-acetamido-3,5-dichlorophenyl)-N-hydroxyacetamide?
The IUPAC name of 2-[4-[2-(4-acetamido-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-acetamido-3,5-dichlorophenyl)-N-hydroxyacetamide (CID 18424608) is 2-[4-[2-(4-acetamido-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-acetamido-3,5-dichlorophenyl)-N-hydroxyacetamide.
What is the SMILES notation for 2-[4-[2-(4-acetamido-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-acetamido-3,5-dichlorophenyl)-N-hydroxyacetamide?
The canonical SMILES for 2-[4-[2-(4-acetamido-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-acetamido-3,5-dichlorophenyl)-N-hydroxyacetamide is CC(=O)Nc1c(Cl)cc(N(O)C(=O)CN2CC[N+](C)(CC(=O)N(O)c3cc(Cl)c(NC(C)=O)c(Cl)c3)CC2)cc1Cl.
What is the InChIKey of 2-[4-[2-(4-acetamido-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-acetamido-3,5-dichlorophenyl)-N-hydroxyacetamide?
The InChIKey is FBDKAIPMADGVQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28Cl4N6O6/c1-14(36)30-24-18(26)8-16(9-19(24)27)33(40)22(38)12-32-4-6-35(3,7-5-32)13-23(39)34(41)17-10-20(28)25(21(29)11-17)31-15(2)37/h8-11,40-41H,4-7,12-13H2,1-3H3,(H-,30,31,36,37)/p+1.
What are the key properties of 2-[4-[2-(4-acetamido-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-acetamido-3,5-dichlorophenyl)-N-hydroxyacetamide?
2-[4-[2-(4-acetamido-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-acetamido-3,5-dichlorophenyl)-N-hydroxyacetamide has a molecular weight of 651.36 g/mol, XLogP of 4.12, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-acetamido-3,5-dichloro-N-hydroxyanilino)-2-oxoethyl]-4-methylpiperazin-4-ium-1-yl]-N-(4-acetamido-3,5-dichlorophenyl)-N-hydroxyacetamide is sourced from PubChem (CID 18424608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).