1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium

C28H32NO+ — CID 176822919

IUPAC1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
SMILESCc1cc[n+](C)c(-c2c(C)c3c(c4c2oc2ccccc24)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C28H32NO/c1-17-12-15-29(7)20(16-17)22-18(2)24-25(28(5,6)14-13-27(24,3)4)23-19-10-8-9-11-21(19)30-26(22)23/h8-12,15-16H,13-14H2,1-7H3/q+1
InChIKeyYWVZSDJCZAKSTH-UHFFFAOYSA-N
MW398.57 g/mol
LogP7.04
Rot. Bonds1

About 1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium

1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium (PubChem CID 176822919) has the molecular formula C28H32NO+ and a molecular weight of 398.57 g/mol. Its IUPAC name is 1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
PubChem CID176822919
Molecular FormulaC28H32NO+
Molecular Weight398.57 g/mol
Exact Mass398.25
IUPAC Name1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
SMILESCc1cc[n+](C)c(-c2c(C)c3c(c4c2oc2ccccc24)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C28H32NO/c1-17-12-15-29(7)20(16-17)22-18(2)24-25(28(5,6)14-13-27(24,3)4)23-19-10-8-9-11-21(19)30-26(22)23/h8-12,15-16H,13-14H2,1-7H3/q+1
InChIKeyYWVZSDJCZAKSTH-UHFFFAOYSA-N
XLogP7.04
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium
CID 176822597
1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium
CID 176822673
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 176822868
9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,3,6,6,8-pentamethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 176822715
4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile
CID 154615269
1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium
CID 158153176
1,4-dimethyl-2-(7,15,15,18,18-pentamethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl)pyridin-1-ium
CID 176822345
1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 176822722
1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium
CID 176822565
2-(1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 140813540
1,1,4,4-tetramethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran
CID 171579490
3,3,6,6,14-pentamethyl-13-(1-methylpyridin-1-ium-2-yl)-11-oxa-15-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene
CID 176822545

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium?
The IUPAC name of 1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium (CID 176822919) is 1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium.
What is the SMILES notation for 1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium?
The canonical SMILES for 1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium is Cc1cc[n+](C)c(-c2c(C)c3c(c4c2oc2ccccc24)C(C)(C)CCC3(C)C)c1.
What is the InChIKey of 1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium?
The InChIKey is YWVZSDJCZAKSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32NO/c1-17-12-15-29(7)20(16-17)22-18(2)24-25(28(5,6)14-13-27(24,3)4)23-19-10-8-9-11-21(19)30-26(22)23/h8-12,15-16H,13-14H2,1-7H3/q+1.
What are the key properties of 1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium?
1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium has a molecular weight of 398.57 g/mol, XLogP of 7.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium is sourced from PubChem (CID 176822919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).