8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,5-dimethylquinolin-1-ium-2-yl)-5,9-dimethyl-10-(trideuteriomethyl)-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridin-1-ium

C103H85N9O4+4 — CID 158663695

IUPAC8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,5-dimethylquinolin-1-ium-2-yl)-5,9-dimethyl-10-(trideuteriomethyl)-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3cc4ccccc4cc32)c1-c1cccc[n+]1C.Cc1ccc2c(oc3nc(C)c4ccccc4c32)c1-c1n(C)c2ccccc2[n+]1C.Cc1ccc2c(oc3ncc4ccccc4c32)c1-c1n(C)c2ccccc2[n+]1C.[2H]C([2H])([2H])c1cc2c(oc3nc(C)c4ccccc4c32)c(-c2ccc3c(C)cccc3[n+]2C)c1C
InChIInChI=1S/C29H25N2O.C26H22N3O.C25H20N3O.C23H18NO/c1-16-9-8-12-24-20(16)13-14-25(31(24)5)26-18(3)17(2)15-23-27-22-11-7-6-10-21(22)19(4)30-29(27)32-28(23)26;1-15-13-14-19-23-18-10-6-5-9-17(18)16(2)27-25(23)30-24(19)22(15)26-28(3)20-11-7-8-12-21(20)29(26)4;1-15-12-13-18-22-17-9-5-4-8-16(17)14-26-24(22)29-23(18)21(15)25-27(2)19-10-6-7-11-20(19)28(25)3;1-15-10-11-18-19-13-16-7-3-4-8-17(16)14-21(19)25-23(18)22(15)20-9-5-6-12-24(20)2/h6-15H,1-5H3;5-14H,1-4H3;4-14H,1-3H3;3-14H,1-2H3/q4*+1/i2D3;;;
InChIKeyWDJBULMVRCNIGZ-AMIQLMFASA-N
MW1515.89 g/mol
LogP23.71
Rot. Bonds5

About 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,5-dimethylquinolin-1-ium-2-yl)-5,9-dimethyl-10-(trideuteriomethyl)-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridin-1-ium

8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,5-dimethylquinolin-1-ium-2-yl)-5,9-dimethyl-10-(trideuteriomethyl)-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridin-1-ium (PubChem CID 158663695) has the molecular formula C103H85N9O4+4 and a molecular weight of 1515.89 g/mol. Its IUPAC name is 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,5-dimethylquinolin-1-ium-2-yl)-5,9-dimethyl-10-(trideuteriomethyl)-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,5-dimethylquinolin-1-ium-2-yl)-5,9-dimethyl-10-(trideuteriomethyl)-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridin-1-ium
PubChem CID158663695
Molecular FormulaC103H85N9O4+4
Molecular Weight1515.89 g/mol
Exact Mass1514.69
IUPAC Name8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,5-dimethylquinolin-1-ium-2-yl)-5,9-dimethyl-10-(trideuteriomethyl)-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3cc4ccccc4cc32)c1-c1cccc[n+]1C.Cc1ccc2c(oc3nc(C)c4ccccc4c32)c1-c1n(C)c2ccccc2[n+]1C.Cc1ccc2c(oc3ncc4ccccc4c32)c1-c1n(C)c2ccccc2[n+]1C.[2H]C([2H])([2H])c1cc2c(oc3nc(C)c4ccccc4c32)c(-c2ccc3c(C)cccc3[n+]2C)c1C
InChIInChI=1S/C29H25N2O.C26H22N3O.C25H20N3O.C23H18NO/c1-16-9-8-12-24-20(16)13-14-25(31(24)5)26-18(3)17(2)15-23-27-22-11-7-6-10-21(22)19(4)30-29(27)32-28(23)26;1-15-13-14-19-23-18-10-6-5-9-17(18)16(2)27-25(23)30-24(19)22(15)26-28(3)20-11-7-8-12-21(20)29(26)4;1-15-12-13-18-22-17-9-5-4-8-16(17)14-26-24(22)29-23(18)21(15)25-27(2)19-10-6-7-11-20(19)28(25)3;1-15-10-11-18-19-13-16-7-3-4-8-17(16)14-21(19)25-23(18)22(15)20-9-5-6-12-24(20)2/h6-15H,1-5H3;5-14H,1-4H3;4-14H,1-3H3;3-14H,1-2H3/q4*+1/i2D3;;;
InChIKeyWDJBULMVRCNIGZ-AMIQLMFASA-N
XLogP23.71
TPSA116.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001515.89
LogP ≤ 523.71
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 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,5-dimethylquinolin-1-ium-2-yl)-5,9-dimethyl-10-(trideuteriomethyl)-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,5-dimethylquinolin-1-ium-2-yl)-5,9-dimethyl-10-(trideuteriomethyl)-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridin-1-ium?
The IUPAC name of 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,5-dimethylquinolin-1-ium-2-yl)-5,9-dimethyl-10-(trideuteriomethyl)-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridin-1-ium (CID 158663695) is 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,5-dimethylquinolin-1-ium-2-yl)-5,9-dimethyl-10-(trideuteriomethyl)-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridin-1-ium.
What is the SMILES notation for 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,5-dimethylquinolin-1-ium-2-yl)-5,9-dimethyl-10-(trideuteriomethyl)-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridin-1-ium?
The canonical SMILES for 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,5-dimethylquinolin-1-ium-2-yl)-5,9-dimethyl-10-(trideuteriomethyl)-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridin-1-ium is Cc1ccc2c(oc3cc4ccccc4cc32)c1-c1cccc[n+]1C.Cc1ccc2c(oc3nc(C)c4ccccc4c32)c1-c1n(C)c2ccccc2[n+]1C.Cc1ccc2c(oc3ncc4ccccc4c32)c1-c1n(C)c2ccccc2[n+]1C.[2H]C([2H])([2H])c1cc2c(oc3nc(C)c4ccccc4c32)c(-c2ccc3c(C)cccc3[n+]2C)c1C.
What is the InChIKey of 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,5-dimethylquinolin-1-ium-2-yl)-5,9-dimethyl-10-(trideuteriomethyl)-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridin-1-ium?
The InChIKey is WDJBULMVRCNIGZ-AMIQLMFASA-N. The full InChI is InChI=1S/C29H25N2O.C26H22N3O.C25H20N3O.C23H18NO/c1-16-9-8-12-24-20(16)13-14-25(31(24)5)26-18(3)17(2)15-23-27-22-11-7-6-10-21(22)19(4)30-29(27)32-28(23)26;1-15-13-14-19-23-18-10-6-5-9-17(18)16(2)27-25(23)30-24(19)22(15)26-28(3)20-11-7-8-12-21(20)29(26)4;1-15-12-13-18-22-17-9-5-4-8-16(17)14-26-24(22)29-23(18)21(15)25-27(2)19-10-6-7-11-20(19)28(25)3;1-15-10-11-18-19-13-16-7-3-4-8-17(16)14-21(19)25-23(18)22(15)20-9-5-6-12-24(20)2/h6-15H,1-5H3;5-14H,1-4H3;4-14H,1-3H3;3-14H,1-2H3/q4*+1/i2D3;;;.
What are the key properties of 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,5-dimethylquinolin-1-ium-2-yl)-5,9-dimethyl-10-(trideuteriomethyl)-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridin-1-ium?
8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,5-dimethylquinolin-1-ium-2-yl)-5,9-dimethyl-10-(trideuteriomethyl)-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridin-1-ium has a molecular weight of 1515.89 g/mol, XLogP of 23.71, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-(1,5-dimethylquinolin-1-ium-2-yl)-5,9-dimethyl-10-(trideuteriomethyl)-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 158663695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).