4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-7-N-[3-(cyclohexylamino)propyl]-3-hydroxy-2-N-naphthalen-1-ylnaphthalene-2,7-dicarboxamide

C45H46N6O5 — CID 135843532

About 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-7-N-[3-(cyclohexylamino)propyl]-3-hydroxy-2-N-naphthalen-1-ylnaphthalene-2,7-dicarboxamide

4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-7-N-[3-(cyclohexylamino)propyl]-3-hydroxy-2-N-naphthalen-1-ylnaphthalene-2,7-dicarboxamide (PubChem CID 135843532) has the molecular formula C45H46N6O5 and a molecular weight of 750.90 g/mol. Its IUPAC name is 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-7-N-[3-(cyclohexylamino)propyl]-3-hydroxy-2-N-naphthalen-1-ylnaphthalene-2,7-dicarboxamide.

Molecular Properties

• Compound Name: 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-7-N-[3-(cyclohexylamino)propyl]-3-hydroxy-2-N-naphthalen-1-ylnaphthalene-2,7-dicarboxamide
• PubChem CID: 135843532
• Molecular Formula: C45H46N6O5
• Molecular Weight: 750.90 g/mol
• Exact Mass: 750.35
• IUPAC Name: 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-7-N-[3-(cyclohexylamino)propyl]-3-hydroxy-2-N-naphthalen-1-ylnaphthalene-2,7-dicarboxamide
• SMILES: COc1ccc(CONc2ccccc2)cc1/N=N/c1c(O)c(C(=O)Nc2cccc3ccccc23)cc2cc(C(=O)NCCCNC3CCCCC3)ccc12
• InChI: InChI=1S/C45H46N6O5/c1-55-41-23-20-30(29-56-51-35-16-6-3-7-17-35)26-40(41)49-50-42-37-22-21-32(44(53)47-25-11-24-46-34-14-4-2-5-15-34)27-33(37)28-38(43(42)52)45(54)48-39-19-10-13-31-12-8-9-18-36(31)39/h3,6-10,12-13,16-23,26-28,34,46,51-52H,2,4-5,11,14-15,24-25,29H2,1H3,(H,47,53)(H,48,54)/b50-49+
• InChIKey: VWOVGHDCRXVXSK-BNEIJSFPSA-N
• XLogP: 9.96
• TPSA: 145.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.90
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-7-N-[3-(cyclohexylamino)propyl]-3-hydroxy-2-N-naphthalen-1-ylnaphthalene-2,7-dicarboxamide?

The IUPAC name of 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-7-N-[3-(cyclohexylamino)propyl]-3-hydroxy-2-N-naphthalen-1-ylnaphthalene-2,7-dicarboxamide (CID 135843532) is 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-7-N-[3-(cyclohexylamino)propyl]-3-hydroxy-2-N-naphthalen-1-ylnaphthalene-2,7-dicarboxamide.

What is the SMILES notation for 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-7-N-[3-(cyclohexylamino)propyl]-3-hydroxy-2-N-naphthalen-1-ylnaphthalene-2,7-dicarboxamide?

The canonical SMILES for 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-7-N-[3-(cyclohexylamino)propyl]-3-hydroxy-2-N-naphthalen-1-ylnaphthalene-2,7-dicarboxamide is COc1ccc(CONc2ccccc2)cc1/N=N/c1c(O)c(C(=O)Nc2cccc3ccccc23)cc2cc(C(=O)NCCCNC3CCCCC3)ccc12.

What is the InChIKey of 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-7-N-[3-(cyclohexylamino)propyl]-3-hydroxy-2-N-naphthalen-1-ylnaphthalene-2,7-dicarboxamide?

The InChIKey is VWOVGHDCRXVXSK-BNEIJSFPSA-N. The full InChI is InChI=1S/C45H46N6O5/c1-55-41-23-20-30(29-56-51-35-16-6-3-7-17-35)26-40(41)49-50-42-37-22-21-32(44(53)47-25-11-24-46-34-14-4-2-5-15-34)27-33(37)28-38(43(42)52)45(54)48-39-19-10-13-31-12-8-9-18-36(31)39/h3,6-10,12-13,16-23,26-28,34,46,51-52H,2,4-5,11,14-15,24-25,29H2,1H3,(H,47,53)(H,48,54)/b50-49+.

What are the key properties of 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-7-N-[3-(cyclohexylamino)propyl]-3-hydroxy-2-N-naphthalen-1-ylnaphthalene-2,7-dicarboxamide?

4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-7-N-[3-(cyclohexylamino)propyl]-3-hydroxy-2-N-naphthalen-1-ylnaphthalene-2,7-dicarboxamide has a molecular weight of 750.90 g/mol, XLogP of 9.96, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(anilinooxymethyl)-2-methoxyphenyl]diazenyl]-7-N-[3-(cyclohexylamino)propyl]-3-hydroxy-2-N-naphthalen-1-ylnaphthalene-2,7-dicarboxamide is sourced from PubChem (CID 135843532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).