1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium

C35H40NO+ — CID 176822408

IUPAC1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
SMILESCc1cc(C)c2c(oc3c4c(ccc32)C(C)(C)CCC4(C)C)c1-c1c2ccc(C(C)C)cc2cc[n+]1C
InChIInChI=1S/C35H40NO/c1-20(2)23-10-11-25-24(19-23)14-17-36(9)31(25)29-22(4)18-21(3)28-26-12-13-27-30(32(26)37-33(28)29)35(7,8)16-15-34(27,5)6/h10-14,17-20H,15-16H2,1-9H3/q+1
InChIKeyHGWFGNQEQVOLFK-UHFFFAOYSA-N
MW490.71 g/mol
LogP9.32
Rot. Bonds2

About 1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium

1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium (PubChem CID 176822408) has the molecular formula C35H40NO+ and a molecular weight of 490.71 g/mol. Its IUPAC name is 1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium.

Molecular Properties

Compound Name1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
PubChem CID176822408
Molecular FormulaC35H40NO+
Molecular Weight490.71 g/mol
Exact Mass490.31
IUPAC Name1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
SMILESCc1cc(C)c2c(oc3c4c(ccc32)C(C)(C)CCC4(C)C)c1-c1c2ccc(C(C)C)cc2cc[n+]1C
InChIInChI=1S/C35H40NO/c1-20(2)23-10-11-25-24(19-23)14-17-36(9)31(25)29-22(4)18-21(3)28-26-12-13-27-30(32(26)37-33(28)29)35(7,8)16-15-34(27,5)6/h10-14,17-20H,15-16H2,1-9H3/q+1
InChIKeyHGWFGNQEQVOLFK-UHFFFAOYSA-N
XLogP9.32
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.71
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium with MolForge

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Related Compounds

2-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium
CID 176823009
1,3-dimethyl-4-(2,5,5,8,8-pentamethyl-6,7-dihydroisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]quinoline
CID 176822700
2,5,5,8,8-pentamethyl-1-(3,3,6,6,18-pentamethyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15(20),16,18-octaen-19-yl)-6,7-dihydroisoquinolin-2-ium
CID 176822368
2-methyl-1-(3-methyl-6-phenyldibenzofuran-4-yl)-6-propan-2-ylisoquinolin-2-ium
CID 167357976
1,4-dimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyrimidin-1-ium
CID 176822853
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-(7-fluoro-1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 152995746
1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 176822804
2-(1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 140813540
7-methyl-6-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)dibenzofuran-2-carbonitrile
CID 170251598
6-(2-deuteriopropan-2-yl)-2-methyl-1-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)isoquinolin-2-ium
CID 140827935
1-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium
CID 153464775

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
The IUPAC name of 1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium (CID 176822408) is 1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium.
What is the SMILES notation for 1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
The canonical SMILES for 1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium is Cc1cc(C)c2c(oc3c4c(ccc32)C(C)(C)CCC4(C)C)c1-c1c2ccc(C(C)C)cc2cc[n+]1C.
What is the InChIKey of 1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
The InChIKey is HGWFGNQEQVOLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40NO/c1-20(2)23-10-11-25-24(19-23)14-17-36(9)31(25)29-22(4)18-21(3)28-26-12-13-27-30(32(26)37-33(28)29)35(7,8)16-15-34(27,5)6/h10-14,17-20H,15-16H2,1-9H3/q+1.
What are the key properties of 1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium?
1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium has a molecular weight of 490.71 g/mol, XLogP of 9.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-2-methyl-6-propan-2-ylisoquinolin-2-ium is sourced from PubChem (CID 176822408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).