4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium

C34H42NO+ — CID 176822891

IUPAC4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3ccc4c(c32)C(C)(C)CCC4(C)C)c1-c1cc(CC2CCCCC2)cc[n+]1C
InChIInChI=1S/C34H42NO/c1-22-12-13-25-30-28(15-14-26-31(30)34(4,5)18-17-33(26,2)3)36-32(25)29(22)27-21-24(16-19-35(27)6)20-23-10-8-7-9-11-23/h12-16,19,21,23H,7-11,17-18,20H2,1-6H3/q+1
InChIKeyQKFAQFFHVWCYAY-UHFFFAOYSA-N
MW480.72 g/mol
LogP8.86
Rot. Bonds3

About 4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium

4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium (PubChem CID 176822891) has the molecular formula C34H42NO+ and a molecular weight of 480.72 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
PubChem CID176822891
Molecular FormulaC34H42NO+
Molecular Weight480.72 g/mol
Exact Mass480.33
IUPAC Name4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3ccc4c(c32)C(C)(C)CCC4(C)C)c1-c1cc(CC2CCCCC2)cc[n+]1C
InChIInChI=1S/C34H42NO/c1-22-12-13-25-30-28(15-14-26-31(30)34(4,5)18-17-33(26,2)3)36-32(25)29(22)27-21-24(16-19-35(27)6)20-23-10-8-7-9-11-23/h12-16,19,21,23H,7-11,17-18,20H2,1-6H3/q+1
InChIKeyQKFAQFFHVWCYAY-UHFFFAOYSA-N
XLogP8.86
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.72
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7,15,15,18,18-pentamethyl-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaene
CID 176822614
8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 140827619
5-tert-butyl-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium
CID 176822713
8-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-1,1,4,4,9,10-hexamethyl-2,3-dihydro-[1]benzofuro[2,3-c]isoquinoline
CID 176822835
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
4-(cyclopentylmethyl)-2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 162505742
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-(1,1,4,4,7,9-hexamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)-1-methylpyrazin-1-ium
CID 176823009
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
1,4-dimethyl-6-(6,17,17,20,20-pentamethyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21)-octaen-5-yl)pyrimidin-1-ium
CID 176822439
1,5-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 176822447
2-cyclohexyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 123814403

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium?
The IUPAC name of 4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium (CID 176822891) is 4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium.
What is the SMILES notation for 4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium?
The canonical SMILES for 4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium is Cc1ccc2c(oc3ccc4c(c32)C(C)(C)CCC4(C)C)c1-c1cc(CC2CCCCC2)cc[n+]1C.
What is the InChIKey of 4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium?
The InChIKey is QKFAQFFHVWCYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42NO/c1-22-12-13-25-30-28(15-14-26-31(30)34(4,5)18-17-33(26,2)3)36-32(25)29(22)27-21-24(16-19-35(27)6)20-23-10-8-7-9-11-23/h12-16,19,21,23H,7-11,17-18,20H2,1-6H3/q+1.
What are the key properties of 4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium?
4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium has a molecular weight of 480.72 g/mol, XLogP of 8.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-1-methyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-8-yl)pyridin-1-ium is sourced from PubChem (CID 176822891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).