N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-[N-[4-[4-(N-[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylanilino)butoxy]butyl]-4-methylanilino]acetamide

C40H44Br4N6O7 — CID 136601193

About N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-[N-[4-[4-(N-[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylanilino)butoxy]butyl]-4-methylanilino]acetamide

N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-[N-[4-[4-(N-[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylanilino)butoxy]butyl]-4-methylanilino]acetamide (PubChem CID 136601193) has the molecular formula C40H44Br4N6O7 and a molecular weight of 1040.44 g/mol. Its IUPAC name is N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-[N-[4-[4-(N-[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylanilino)butoxy]butyl]-4-methylanilino]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-[N-[4-[4-(N-[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylanilino)butoxy]butyl]-4-methylanilino]acetamide
• PubChem CID: 136601193
• Molecular Formula: C40H44Br4N6O7
• Molecular Weight: 1040.44 g/mol
• Exact Mass: 1036.00
• IUPAC Name: N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-[N-[4-[4-(N-[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylanilino)butoxy]butyl]-4-methylanilino]acetamide
• SMILES: Cc1ccc(N(CCCCOCCCCN(CC(=O)N/N=C\c2cc(Br)c(O)c(Br)c2O)c2ccc(C)cc2)CC(=O)N/N=C\c2cc(Br)c(O)c(Br)c2O)cc1
• InChI: InChI=1S/C40H44Br4N6O7/c1-25-7-11-29(12-8-25)49(23-33(51)47-45-21-27-19-31(41)39(55)35(43)37(27)53)15-3-5-17-57-18-6-4-16-50(30-13-9-26(2)10-14-30)24-34(52)48-46-22-28-20-32(42)40(56)36(44)38(28)54/h7-14,19-22,53-56H,3-6,15-18,23-24H2,1-2H3,(H,47,51)(H,48,52)/b45-21-,46-22-
• InChIKey: DVUYRROKOFAFKT-OYLVPDOVSA-N
• XLogP: 8.37
• TPSA: 179.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1040.44
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-[N-[4-[4-(N-[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylanilino)butoxy]butyl]-4-methylanilino]acetamide?

The IUPAC name of N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-[N-[4-[4-(N-[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylanilino)butoxy]butyl]-4-methylanilino]acetamide (CID 136601193) is N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-[N-[4-[4-(N-[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylanilino)butoxy]butyl]-4-methylanilino]acetamide.

What is the SMILES notation for N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-[N-[4-[4-(N-[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylanilino)butoxy]butyl]-4-methylanilino]acetamide?

The canonical SMILES for N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-[N-[4-[4-(N-[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylanilino)butoxy]butyl]-4-methylanilino]acetamide is Cc1ccc(N(CCCCOCCCCN(CC(=O)N/N=C\c2cc(Br)c(O)c(Br)c2O)c2ccc(C)cc2)CC(=O)N/N=C\c2cc(Br)c(O)c(Br)c2O)cc1.

What is the InChIKey of N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-[N-[4-[4-(N-[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylanilino)butoxy]butyl]-4-methylanilino]acetamide?

The InChIKey is DVUYRROKOFAFKT-OYLVPDOVSA-N. The full InChI is InChI=1S/C40H44Br4N6O7/c1-25-7-11-29(12-8-25)49(23-33(51)47-45-21-27-19-31(41)39(55)35(43)37(27)53)15-3-5-17-57-18-6-4-16-50(30-13-9-26(2)10-14-30)24-34(52)48-46-22-28-20-32(42)40(56)36(44)38(28)54/h7-14,19-22,53-56H,3-6,15-18,23-24H2,1-2H3,(H,47,51)(H,48,52)/b45-21-,46-22-.

What are the key properties of N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-[N-[4-[4-(N-[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylanilino)butoxy]butyl]-4-methylanilino]acetamide?

N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-[N-[4-[4-(N-[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylanilino)butoxy]butyl]-4-methylanilino]acetamide has a molecular weight of 1040.44 g/mol, XLogP of 8.37, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-[N-[4-[4-(N-[2-[(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-4-methylanilino)butoxy]butyl]-4-methylanilino]acetamide is sourced from PubChem (CID 136601193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).