5-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide

C34H50ClN7O6 — CID 58527857

About 5-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide

5-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide (PubChem CID 58527857) has the molecular formula C34H50ClN7O6 and a molecular weight of 688.27 g/mol. Its IUPAC name is 5-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide
• PubChem CID: 58527857
• Molecular Formula: C34H50ClN7O6
• Molecular Weight: 688.27 g/mol
• Exact Mass: 687.35
• IUPAC Name: 5-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide
• SMILES: CCN(CC)CCCNC(=O)c1cc(/N=N/C(C(C)=O)C(=O)Nc2cc(CO)c(Cl)cc2OC)cc(C(=O)NCCCN(CC)CC)c1
• InChI: InChI=1S/C34H50ClN7O6/c1-7-41(8-2)15-11-13-36-32(45)24-17-25(33(46)37-14-12-16-42(9-3)10-4)19-27(18-24)39-40-31(23(5)44)34(47)38-29-20-26(22-43)28(35)21-30(29)48-6/h17-21,31,43H,7-16,22H2,1-6H3,(H,36,45)(H,37,46)(H,38,47)/b40-39+
• InChIKey: NJRRQFGWMVJWFM-XQQUEIPISA-N
• XLogP: 4.44
• TPSA: 165.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.27
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide?

The IUPAC name of 5-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide (CID 58527857) is 5-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide is CCN(CC)CCCNC(=O)c1cc(/N=N/C(C(C)=O)C(=O)Nc2cc(CO)c(Cl)cc2OC)cc(C(=O)NCCCN(CC)CC)c1.

What is the InChIKey of 5-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide?

The InChIKey is NJRRQFGWMVJWFM-XQQUEIPISA-N. The full InChI is InChI=1S/C34H50ClN7O6/c1-7-41(8-2)15-11-13-36-32(45)24-17-25(33(46)37-14-12-16-42(9-3)10-4)19-27(18-24)39-40-31(23(5)44)34(47)38-29-20-26(22-43)28(35)21-30(29)48-6/h17-21,31,43H,7-16,22H2,1-6H3,(H,36,45)(H,37,46)(H,38,47)/b40-39+.

What are the key properties of 5-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide?

5-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide has a molecular weight of 688.27 g/mol, XLogP of 4.44, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[4-chloro-5-(hydroxymethyl)-2-methoxyanilino]-1,3-dioxobutan-2-yl]diazenyl]-1-N,3-N-bis[3-(diethylamino)propyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 58527857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).