3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonic acid

C18H12N4O14PS2+3 — CID 146015364

About 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonic acid

3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonic acid (PubChem CID 146015364) has the molecular formula C18H12N4O14PS2+3 and a molecular weight of 603.42 g/mol. Its IUPAC name is 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonic acid
• PubChem CID: 146015364
• Molecular Formula: C18H12N4O14PS2+3
• Molecular Weight: 603.42 g/mol
• Exact Mass: 602.95
• IUPAC Name: 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonic acid
• SMILES: Cc1nc(/N=N/C2=[C+]C3=C(C=C([N+](=O)[O-])[C+]=C3S(=O)(=O)O)C(S(=O)(=O)O)=[C+]2)c(COP(=O)(O)O)c(C=O)c1O
• InChI: InChI=1S/C18H9N4O14PS2/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35/h4,6H,7H2,1H3,(H2-3,20,23,24,27,28,29,30,31,32,33,34,35)/p+3
• InChIKey: IQLUCDWRFTVZGU-UHFFFAOYSA-Q
• XLogP: 0.92
• TPSA: 293.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.42
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonic acid?

The IUPAC name of 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonic acid (CID 146015364) is 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonic acid.

What is the SMILES notation for 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonic acid?

The canonical SMILES for 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonic acid is Cc1nc(/N=N/C2=[C+]C3=C(C=C([N+](=O)[O-])[C+]=C3S(=O)(=O)O)C(S(=O)(=O)O)=[C+]2)c(COP(=O)(O)O)c(C=O)c1O.

What is the InChIKey of 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonic acid?

The InChIKey is IQLUCDWRFTVZGU-UHFFFAOYSA-Q. The full InChI is InChI=1S/C18H9N4O14PS2/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35/h4,6H,7H2,1H3,(H2-3,20,23,24,27,28,29,30,31,32,33,34,35)/p+3.

What are the key properties of 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonic acid?

3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonic acid has a molecular weight of 603.42 g/mol, XLogP of 0.92, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonic acid is sourced from PubChem (CID 146015364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).