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

C34H43N2O+ — CID 176822835

About 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

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 (PubChem CID 176822835) has the molecular formula C34H43N2O+ and a molecular weight of 497.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176822835
• Molecular Formula: C34H43N2O+
• Molecular Weight: 497.74 g/mol
• Exact Mass: 497.35
• IUPAC Name: 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
• SMILES: [2H]C([2H])(c1cc[n+](C)c(-c2c(C)c(C)cc3c2oc2ncc4c(c23)C(C)(C)CCC4(C)C)c1)C1CCCCC1
• InChI: InChI=1S/C34H43N2O/c1-21-17-25-29-30-26(33(3,4)14-15-34(30,5)6)20-35-32(29)37-31(25)28(22(21)2)27-19-24(13-16-36(27)7)18-23-11-9-8-10-12-23/h13,16-17,19-20,23H,8-12,14-15,18H2,1-7H3/q+1/i18D2
• InChIKey: FAQPGGYBCSIFHI-CPLZMPMBSA-N
• XLogP: 8.56
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.74
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]C([2H])(c1cc[n+](C)c(-c2c(C)c(C)cc3c2oc2ncc4c(c23)C(C)(C)CCC4(C)C)c1)C1CCCCC1.

What is the InChIKey of 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?

The InChIKey is FAQPGGYBCSIFHI-CPLZMPMBSA-N. The full InChI is InChI=1S/C34H43N2O/c1-21-17-25-29-30-26(33(3,4)14-15-34(30,5)6)20-35-32(29)37-31(25)28(22(21)2)27-19-24(13-16-36(27)7)18-23-11-9-8-10-12-23/h13,16-17,19-20,23H,8-12,14-15,18H2,1-7H3/q+1/i18D2.

What are the key properties of 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?

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 has a molecular weight of 497.74 g/mol, XLogP of 8.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 176822835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).