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

C113H93N10O5+5 — CID 159804026

IUPAC1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium;1-methyl-6-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium
SMILESCc1ccc2c(oc3cc4ccccc4cc32)c1-n1ccc[n+]1C.Cc1cn[n+](C)c(-c2c(C)ccc3c2oc2cc4ccccc4cc23)c1.[2H]C([2H])([2H])c1cc(C)c(-c2cccn[n+]2C)c2oc3cc4ccccc4cc3c12.[2H]C([2H])([2H])c1cc2c(oc3cc4ccccc4cc32)c(-c2cccn[n+]2C)c1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2cc4ccccc4cc23)[n+](C)n1
InChIInChI=1S/4C23H19N2O.C21H17N2O/c1-14-11-19-18-12-16-7-4-5-8-17(16)13-21(18)26-23(19)22(15(14)2)20-9-6-10-24-25(20)3;1-14-11-15(2)22(19-9-6-10-24-25(19)3)23-21(14)18-12-16-7-4-5-8-17(16)13-20(18)26-23;1-14-8-10-18-19-12-16-6-4-5-7-17(16)13-21(19)26-23(18)22(14)20-11-9-15(2)24-25(20)3;1-14-10-20(25(3)24-13-14)22-15(2)8-9-18-19-11-16-6-4-5-7-17(16)12-21(19)26-23(18)22;1-14-8-9-17-18-12-15-6-3-4-7-16(15)13-19(18)24-21(17)20(14)23-11-5-10-22(23)2/h4*4-13H,1-3H3;3-13H,1-2H3/q5*+1/i2*1D3;2D3;;
InChIKeyVHCBYJNEFXEAFW-PMGHGTLXSA-N
MW1680.11 g/mol
LogP25.63
Rot. Bonds8

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

1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium;1-methyl-6-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium (PubChem CID 159804026) has the molecular formula C113H93N10O5+5 and a molecular weight of 1680.11 g/mol. Its IUPAC name is 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium;1-methyl-6-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium;1-methyl-6-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium
PubChem CID159804026
Molecular FormulaC113H93N10O5+5
Molecular Weight1680.11 g/mol
Exact Mass1678.79
IUPAC Name1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium;1-methyl-6-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium
SMILESCc1ccc2c(oc3cc4ccccc4cc32)c1-n1ccc[n+]1C.Cc1cn[n+](C)c(-c2c(C)ccc3c2oc2cc4ccccc4cc23)c1.[2H]C([2H])([2H])c1cc(C)c(-c2cccn[n+]2C)c2oc3cc4ccccc4cc3c12.[2H]C([2H])([2H])c1cc2c(oc3cc4ccccc4cc32)c(-c2cccn[n+]2C)c1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2cc4ccccc4cc23)[n+](C)n1
InChIInChI=1S/4C23H19N2O.C21H17N2O/c1-14-11-19-18-12-16-7-4-5-8-17(16)13-21(18)26-23(19)22(15(14)2)20-9-6-10-24-25(20)3;1-14-11-15(2)22(19-9-6-10-24-25(19)3)23-21(14)18-12-16-7-4-5-8-17(16)13-20(18)26-23;1-14-8-10-18-19-12-16-6-4-5-7-17(16)13-21(19)26-23(18)22(14)20-11-9-15(2)24-25(20)3;1-14-10-20(25(3)24-13-14)22-15(2)8-9-18-19-11-16-6-4-5-7-17(16)12-21(19)26-23(18)22;1-14-8-9-17-18-12-15-6-3-4-7-16(15)13-19(18)24-21(17)20(14)23-11-5-10-22(23)2/h4*4-13H,1-3H3;3-13H,1-2H3/q5*+1/i2*1D3;2D3;;
InChIKeyVHCBYJNEFXEAFW-PMGHGTLXSA-N
XLogP25.63
TPSA141.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001680.11
LogP ≤ 525.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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Related Compounds

(2S)-1,2-dimethyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-2H-imidazole;6-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methylpyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium
CID 159148858
1,4-dimethyl-6-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyridazin-1-ium;6-(9,10-dimethylnaphtho[2,1-b][1]benzofuran-8-yl)-1-methylpyridazin-1-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium
CID 157492986
1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium
CID 140827648
1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium;2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrimidin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridazin-1-ium;1-methyl-6-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-2-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyrimidin-1-ium
CID 159003314
(2S)-1,2-dimethyl-3-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-2H-imidazole;3-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)-1,3-oxazol-3-ium;2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)pyrazol-2-ium;14-methyl-13-(2-methylpyrrol-1-yl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-6-[9-methyl-11-(trideuteriomethyl)naphtho[2,1-b][1]benzofuran-8-yl]pyridazin-1-ium
CID 159989293
1-methyl-6-[9-methyl-7-(trideuteriomethyl)naphtho[1,2-b][1]benzofuran-10-yl]pyridazin-1-ium
CID 140827885
1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140827654
1,5-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyrazin-1-ium;2-(7,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium;bis(2-(8,9-dimethylnaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium);1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyrazin-1-ium
CID 162214400
2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline
CID 158696897
2-(3,8-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-11-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline
CID 158153748
6-(2-deuteriopropan-2-yl)-2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-3-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinolin-2-ium;2-methyl-3-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]isoquinolin-2-ium;2-methyl-1-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium
CID 160653818
2-(2,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethylpyrazin-1-ium
CID 169032863

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium;1-methyl-6-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium?
The IUPAC name of 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium;1-methyl-6-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium (CID 159804026) is 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium;1-methyl-6-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium.
What is the SMILES notation for 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium;1-methyl-6-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium?
The canonical SMILES for 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium;1-methyl-6-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium is Cc1ccc2c(oc3cc4ccccc4cc32)c1-n1ccc[n+]1C.Cc1cn[n+](C)c(-c2c(C)ccc3c2oc2cc4ccccc4cc23)c1.[2H]C([2H])([2H])c1cc(C)c(-c2cccn[n+]2C)c2oc3cc4ccccc4cc3c12.[2H]C([2H])([2H])c1cc2c(oc3cc4ccccc4cc32)c(-c2cccn[n+]2C)c1C.[2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2cc4ccccc4cc23)[n+](C)n1.
What is the InChIKey of 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium;1-methyl-6-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium?
The InChIKey is VHCBYJNEFXEAFW-PMGHGTLXSA-N. The full InChI is InChI=1S/4C23H19N2O.C21H17N2O/c1-14-11-19-18-12-16-7-4-5-8-17(16)13-21(18)26-23(19)22(15(14)2)20-9-6-10-24-25(20)3;1-14-11-15(2)22(19-9-6-10-24-25(19)3)23-21(14)18-12-16-7-4-5-8-17(16)13-20(18)26-23;1-14-8-10-18-19-12-16-6-4-5-7-17(16)13-21(19)26-23(18)22(14)20-11-9-15(2)24-25(20)3;1-14-10-20(25(3)24-13-14)22-15(2)8-9-18-19-11-16-6-4-5-7-17(16)12-21(19)26-23(18)22;1-14-8-9-17-18-12-15-6-3-4-7-16(15)13-19(18)24-21(17)20(14)23-11-5-10-22(23)2/h4*4-13H,1-3H3;3-13H,1-2H3/q5*+1/i2*1D3;2D3;;.
What are the key properties of 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium;1-methyl-6-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium?
1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium;1-methyl-6-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium has a molecular weight of 1680.11 g/mol, XLogP of 25.63, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridazin-1-ium;2-methyl-1-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyrazol-2-ium;1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium;1-methyl-6-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium;1-methyl-6-[3-methyl-2-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]pyridazin-1-ium is sourced from PubChem (CID 159804026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).