1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane

C45H52N6O6S — CID 91397835

About 1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane

1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane (PubChem CID 91397835) has the molecular formula C45H52N6O6S and a molecular weight of 805.01 g/mol. Its IUPAC name is 1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane.

Molecular Properties

• Compound Name: 1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane
• PubChem CID: 91397835
• Molecular Formula: C45H52N6O6S
• Molecular Weight: 805.01 g/mol
• Exact Mass: 804.37
• IUPAC Name: 1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane
• SMILES: CCCCCCCCCCCCC.Cc1ccc(O)c(NC(=O)c2cc(Oc3ccc(CSc4nnnn4-c4ccccc4)cc3[N+](=O)[O-])c3ccccc3c2O)c1
• InChI: InChI=1S/C32H24N6O6S.C13H28/c1-19-11-13-27(39)25(15-19)33-31(41)24-17-29(22-9-5-6-10-23(22)30(24)40)44-28-14-12-20(16-26(28)38(42)43)18-45-32-34-35-36-37(32)21-7-3-2-4-8-21;1-3-5-7-9-11-13-12-10-8-6-4-2/h2-17,39-40H,18H2,1H3,(H,33,41);3-13H2,1-2H3
• InChIKey: NEVYGIJUPDPIOF-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 165.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.01
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane?

The IUPAC name of 1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane (CID 91397835) is 1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane.

What is the SMILES notation for 1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane?

The canonical SMILES for 1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane is CCCCCCCCCCCCC.Cc1ccc(O)c(NC(=O)c2cc(Oc3ccc(CSc4nnnn4-c4ccccc4)cc3[N+](=O)[O-])c3ccccc3c2O)c1.

What is the InChIKey of 1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane?

The InChIKey is NEVYGIJUPDPIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6O6S.C13H28/c1-19-11-13-27(39)25(15-19)33-31(41)24-17-29(22-9-5-6-10-23(22)30(24)40)44-28-14-12-20(16-26(28)38(42)43)18-45-32-34-35-36-37(32)21-7-3-2-4-8-21;1-3-5-7-9-11-13-12-10-8-6-4-2/h2-17,39-40H,18H2,1H3,(H,33,41);3-13H2,1-2H3.

What are the key properties of 1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane?

1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane has a molecular weight of 805.01 g/mol, XLogP of 12.10, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane is sourced from PubChem (CID 91397835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).