3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate

C18H9N4O14PS2 — CID 146015363

IUPAC3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate
SMILESCc1nc(/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)c1[OH2+]
InChIInChI=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)
InChIKeyIQLUCDWRFTVZGU-UHFFFAOYSA-N
MW600.39 g/mol
LogP-1.29
Rot. Bonds9

About 3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate

3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate (PubChem CID 146015363) has the molecular formula C18H9N4O14PS2 and a molecular weight of 600.39 g/mol. Its IUPAC name is 3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate.

Molecular Properties

Compound Name3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate
PubChem CID146015363
Molecular FormulaC18H9N4O14PS2
Molecular Weight600.39 g/mol
Exact Mass599.93
IUPAC Name3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate
SMILESCc1nc(/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)c1[OH2+]
InChIInChI=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)
InChIKeyIQLUCDWRFTVZGU-UHFFFAOYSA-N
XLogP-1.29
TPSA307.54 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.39
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate?
The IUPAC name of 3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate (CID 146015363) is 3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate.
What is the SMILES notation for 3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate?
The canonical SMILES for 3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate 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)c1[OH2+].
What is the InChIKey of 3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate?
The InChIKey is IQLUCDWRFTVZGU-UHFFFAOYSA-N. 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).
What are the key properties of 3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate?
3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate has a molecular weight of 600.39 g/mol, XLogP of -1.29, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-formyl-6-methyl-5-oxonio-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-4,6-dihydro-2H-naphthalene-2,4,6-triylium-1,5-disulfonate is sourced from PubChem (CID 146015363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).