methane;1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium

C88H106N6O2S2+6 — CID 158246391

IUPACmethane;1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium
SMILESC.C.C.C.C.C.Cc1c(-c2cccc[n+]2C)oc2ccccc12.Cc1c(-c2cccc[n+]2C)sc2ccccc12.Cc1cc2ccccc2cc1-c1cccc[n+]1C.Cc1ccccc1-c1cccc[n+]1C.Cc1ccoc1-c1cccc[n+]1C.Cc1ccsc1-c1cccc[n+]1C
InChIInChI=1S/C17H16N.C15H14NO.C15H14NS.C13H14N.C11H12NO.C11H12NS.6CH4/c1-13-11-14-7-3-4-8-15(14)12-16(13)17-9-5-6-10-18(17)2;2*1-11-12-7-3-4-9-14(12)17-15(11)13-8-5-6-10-16(13)2;1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;2*1-9-6-8-13-11(9)10-5-3-4-7-12(10)2;;;;;;/h3-12H,1-2H3;2*3-10H,1-2H3;3-10H,1-2H3;2*3-8H,1-2H3;6*1H4/q6*+1;;;;;;
InChIKeyOUTJBJIGYRPGLF-UHFFFAOYSA-N
MW1343.99 g/mol
LogP21.50
Rot. Bonds6

About methane;1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium

methane;1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium (PubChem CID 158246391) has the molecular formula C88H106N6O2S2+6 and a molecular weight of 1343.99 g/mol. Its IUPAC name is methane;1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium.

Molecular Properties

Compound Namemethane;1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium
PubChem CID158246391
Molecular FormulaC88H106N6O2S2+6
Molecular Weight1343.99 g/mol
Exact Mass1342.78
IUPAC Namemethane;1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium
SMILESC.C.C.C.C.C.Cc1c(-c2cccc[n+]2C)oc2ccccc12.Cc1c(-c2cccc[n+]2C)sc2ccccc12.Cc1cc2ccccc2cc1-c1cccc[n+]1C.Cc1ccccc1-c1cccc[n+]1C.Cc1ccoc1-c1cccc[n+]1C.Cc1ccsc1-c1cccc[n+]1C
InChIInChI=1S/C17H16N.C15H14NO.C15H14NS.C13H14N.C11H12NO.C11H12NS.6CH4/c1-13-11-14-7-3-4-8-15(14)12-16(13)17-9-5-6-10-18(17)2;2*1-11-12-7-3-4-9-14(12)17-15(11)13-8-5-6-10-16(13)2;1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;2*1-9-6-8-13-11(9)10-5-3-4-7-12(10)2;;;;;;/h3-12H,1-2H3;2*3-10H,1-2H3;3-10H,1-2H3;2*3-8H,1-2H3;6*1H4/q6*+1;;;;;;
InChIKeyOUTJBJIGYRPGLF-UHFFFAOYSA-N
XLogP21.50
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001343.99
LogP ≤ 521.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methane;1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine;1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine;tris(1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine);3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;pentakis(iridium)
CID 157056649
1-(1-Benzofuran-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-ethylphenyl)butane-1,4-dione
CID 159936093
2-[2-[2-(9-Naphthalen-2-ylanthracen-1-yl)furan-3-yl]thiophen-3-yl]-3-pyridin-3-ylpyridine
CID 53698269
8-[3-[6-[6-[6-[3-(4,8,12-Triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]dibenzofuran-4-yl]dibenzothiophen-4-yl]dibenzofuran-4-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58059133
1-[10-([1]Benzothiolo[2,3-c]pyridin-1-yl)anthracen-9-yl]-[1]benzofuro[2,3-c]pyridine
CID 88857597
1-[4-[10-[4-([1]Benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 88857602
6-[3-[3-[3-[3-[3-([1]Benzofuro[2,3-c]pyridin-6-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridin-6-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]pyridine
CID 90265684
1-[3-(3-Dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[2,3-c]pyridine
CID 117625213
15-(10-Dibenzothiophen-2-ylanthracen-9-yl)-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 121340892
6-[4-[3-(4-Dibenzothiophen-4-ylphenyl)-6-[4-[2-methyl-3-(2-methylphenyl)phenyl]phenyl]carbazol-9-yl]phenyl]-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 121449354
7-[4-[10-[4-([1]Benzothiolo[2,3-c]pyridin-1-yl)phenyl]anthracen-9-yl]phenyl]-2-ethyl-3-prop-1-enylfuro[2,3-c]pyridine
CID 123179700
2-[[2-[2-[2-[2-[3-(furan-2-yl)-5-naphthalen-1-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylphenyl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 123289308

Frequently Asked Questions

What is the IUPAC name of methane;1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium?
The IUPAC name of methane;1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium (CID 158246391) is methane;1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium.
What is the SMILES notation for methane;1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium?
The canonical SMILES for methane;1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium is C.C.C.C.C.C.Cc1c(-c2cccc[n+]2C)oc2ccccc12.Cc1c(-c2cccc[n+]2C)sc2ccccc12.Cc1cc2ccccc2cc1-c1cccc[n+]1C.Cc1ccccc1-c1cccc[n+]1C.Cc1ccoc1-c1cccc[n+]1C.Cc1ccsc1-c1cccc[n+]1C.
What is the InChIKey of methane;1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium?
The InChIKey is OUTJBJIGYRPGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N.C15H14NO.C15H14NS.C13H14N.C11H12NO.C11H12NS.6CH4/c1-13-11-14-7-3-4-8-15(14)12-16(13)17-9-5-6-10-18(17)2;2*1-11-12-7-3-4-9-14(12)17-15(11)13-8-5-6-10-16(13)2;1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;2*1-9-6-8-13-11(9)10-5-3-4-7-12(10)2;;;;;;/h3-12H,1-2H3;2*3-10H,1-2H3;3-10H,1-2H3;2*3-8H,1-2H3;6*1H4/q6*+1;;;;;;.
What are the key properties of methane;1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium?
methane;1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium has a molecular weight of 1343.99 g/mol, XLogP of 21.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-methyl-2-(3-methyl-1-benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methyl-1-benzothiophen-2-yl)pyridin-1-ium;1-methyl-2-(3-methylfuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methylthiophen-2-yl)pyridin-1-ium is sourced from PubChem (CID 158246391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).