1,3-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,4-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-3-(trideuteriomethyl)pyridazin-1-ium

C119H96N9O5+5 — CID 158067616

IUPAC1,3-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,4-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-3-(trideuteriomethyl)pyridazin-1-ium
SMILESCc1c(-c2ccc3c(C)cccc3[n+]2C)c2oc3ccccc3c2c2ccccc12.Cc1c(-c2cccn[n+]2C)c2oc3ccccc3c2c2ccccc12.Cc1ccc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)n1.Cc1cn[n+](C)c(-c2c(C)c3ccccc3c3c2oc2ccccc23)c1.[2H]C([2H])([2H])c1ccc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)n1
InChIInChI=1S/C28H22NO.3C23H19N2O.C22H17N2O/c1-17-9-8-13-23-19(17)15-16-24(29(23)3)26-18(2)20-10-4-5-11-21(20)27-22-12-6-7-14-25(22)30-28(26)27;1-14-12-19(25(3)24-13-14)21-15(2)16-8-4-5-9-17(16)22-18-10-6-7-11-20(18)26-23(21)22;2*1-14-12-13-19(25(3)24-14)21-15(2)16-8-4-5-9-17(16)22-18-10-6-7-11-20(18)26-23(21)22;1-14-15-8-3-4-9-16(15)21-17-10-5-6-12-19(17)25-22(21)20(14)18-11-7-13-23-24(18)2/h4-16H,1-3H3;3*4-13H,1-3H3;3-13H,1-2H3/q5*+1/i;;1D3;;
InChIKeyUXMQOWFNULAOES-WLFKTYQTSA-N
MW1735.15 g/mol
LogP27.66
Rot. Bonds6

About 1,3-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,4-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-3-(trideuteriomethyl)pyridazin-1-ium

1,3-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,4-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-3-(trideuteriomethyl)pyridazin-1-ium (PubChem CID 158067616) has the molecular formula C119H96N9O5+5 and a molecular weight of 1735.15 g/mol. Its IUPAC name is 1,3-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,4-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-3-(trideuteriomethyl)pyridazin-1-ium.

Molecular Properties

Compound Name1,3-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,4-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-3-(trideuteriomethyl)pyridazin-1-ium
PubChem CID158067616
Molecular FormulaC119H96N9O5+5
Molecular Weight1735.15 g/mol
Exact Mass1733.77
IUPAC Name1,3-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,4-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-3-(trideuteriomethyl)pyridazin-1-ium
SMILESCc1c(-c2ccc3c(C)cccc3[n+]2C)c2oc3ccccc3c2c2ccccc12.Cc1c(-c2cccn[n+]2C)c2oc3ccccc3c2c2ccccc12.Cc1ccc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)n1.Cc1cn[n+](C)c(-c2c(C)c3ccccc3c3c2oc2ccccc23)c1.[2H]C([2H])([2H])c1ccc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)n1
InChIInChI=1S/C28H22NO.3C23H19N2O.C22H17N2O/c1-17-9-8-13-23-19(17)15-16-24(29(23)3)26-18(2)20-10-4-5-11-21(20)27-22-12-6-7-14-25(22)30-28(26)27;1-14-12-19(25(3)24-13-14)21-15(2)16-8-4-5-9-17(16)22-18-10-6-7-11-20(18)26-23(21)22;2*1-14-12-13-19(25(3)24-14)21-15(2)16-8-4-5-9-17(16)22-18-10-6-7-11-20(18)26-23(21)22;1-14-15-8-3-4-9-16(15)21-17-10-5-6-12-19(17)25-22(21)20(14)18-11-7-13-23-24(18)2/h4-16H,1-3H3;3*4-13H,1-3H3;3-13H,1-2H3/q5*+1/i;;1D3;;
InChIKeyUXMQOWFNULAOES-WLFKTYQTSA-N
XLogP27.66
TPSA136.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001735.15
LogP ≤ 527.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,4-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-3-(trideuteriomethyl)pyridazin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,4-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-3-(trideuteriomethyl)pyridazin-1-ium?
The IUPAC name of 1,3-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,4-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-3-(trideuteriomethyl)pyridazin-1-ium (CID 158067616) is 1,3-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,4-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-3-(trideuteriomethyl)pyridazin-1-ium.
What is the SMILES notation for 1,3-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,4-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-3-(trideuteriomethyl)pyridazin-1-ium?
The canonical SMILES for 1,3-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,4-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-3-(trideuteriomethyl)pyridazin-1-ium is Cc1c(-c2ccc3c(C)cccc3[n+]2C)c2oc3ccccc3c2c2ccccc12.Cc1c(-c2cccn[n+]2C)c2oc3ccccc3c2c2ccccc12.Cc1ccc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)n1.Cc1cn[n+](C)c(-c2c(C)c3ccccc3c3c2oc2ccccc23)c1.[2H]C([2H])([2H])c1ccc(-c2c(C)c3ccccc3c3c2oc2ccccc23)[n+](C)n1.
What is the InChIKey of 1,3-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,4-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-3-(trideuteriomethyl)pyridazin-1-ium?
The InChIKey is UXMQOWFNULAOES-WLFKTYQTSA-N. The full InChI is InChI=1S/C28H22NO.3C23H19N2O.C22H17N2O/c1-17-9-8-13-23-19(17)15-16-24(29(23)3)26-18(2)20-10-4-5-11-21(20)27-22-12-6-7-14-25(22)30-28(26)27;1-14-12-19(25(3)24-13-14)21-15(2)16-8-4-5-9-17(16)22-18-10-6-7-11-20(18)26-23(21)22;2*1-14-12-13-19(25(3)24-14)21-15(2)16-8-4-5-9-17(16)22-18-10-6-7-11-20(18)26-23(21)22;1-14-15-8-3-4-9-16(15)21-17-10-5-6-12-19(17)25-22(21)20(14)18-11-7-13-23-24(18)2/h4-16H,1-3H3;3*4-13H,1-3H3;3-13H,1-2H3/q5*+1/i;;1D3;;.
What are the key properties of 1,3-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,4-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-3-(trideuteriomethyl)pyridazin-1-ium?
1,3-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,4-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-3-(trideuteriomethyl)pyridazin-1-ium has a molecular weight of 1735.15 g/mol, XLogP of 27.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,4-dimethyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1,5-dimethyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)quinolin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)pyridazin-1-ium;1-methyl-6-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-3-(trideuteriomethyl)pyridazin-1-ium is sourced from PubChem (CID 158067616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).