2,3,4,5-tetradeuterio-6-[6-(1-deuteriocyclohexyl)-7-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C26H25N2O+ — CID 154616125

About 2,3,4,5-tetradeuterio-6-[6-(1-deuteriocyclohexyl)-7-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2,3,4,5-tetradeuterio-6-[6-(1-deuteriocyclohexyl)-7-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 154616125) has the molecular formula C26H25N2O+ and a molecular weight of 386.53 g/mol. Its IUPAC name is 2,3,4,5-tetradeuterio-6-[6-(1-deuteriocyclohexyl)-7-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2,3,4,5-tetradeuterio-6-[6-(1-deuteriocyclohexyl)-7-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 154616125
• Molecular Formula: C26H25N2O+
• Molecular Weight: 386.53 g/mol
• Exact Mass: 386.23
• IUPAC Name: 2,3,4,5-tetradeuterio-6-[6-(1-deuteriocyclohexyl)-7-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: [2H]c1c([2H])c([2H])[n+](C)c(-c2c(C)ccc3c2oc2c(C4([2H])CCCCC4)c([N+]#[C-])ccc23)c1[2H]
• InChI: InChI=1S/C26H25N2O/c1-17-12-13-19-20-14-15-21(27-2)24(18-9-5-4-6-10-18)26(20)29-25(19)23(17)22-11-7-8-16-28(22)3/h7-8,11-16,18H,4-6,9-10H2,1,3H3/q+1/i7D,8D,11D,16D,18D
• InChIKey: NIUAHIGIYLCUOO-VUKBPHCDSA-N
• XLogP: 6.98
• TPSA: 21.38 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.53
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetradeuterio-6-[6-(1-deuteriocyclohexyl)-7-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2,3,4,5-tetradeuterio-6-[6-(1-deuteriocyclohexyl)-7-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 154616125) is 2,3,4,5-tetradeuterio-6-[6-(1-deuteriocyclohexyl)-7-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 2,3,4,5-tetradeuterio-6-[6-(1-deuteriocyclohexyl)-7-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 2,3,4,5-tetradeuterio-6-[6-(1-deuteriocyclohexyl)-7-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]c1c([2H])c([2H])[n+](C)c(-c2c(C)ccc3c2oc2c(C4([2H])CCCCC4)c([N+]#[C-])ccc23)c1[2H].

What is the InChIKey of 2,3,4,5-tetradeuterio-6-[6-(1-deuteriocyclohexyl)-7-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is NIUAHIGIYLCUOO-VUKBPHCDSA-N. The full InChI is InChI=1S/C26H25N2O/c1-17-12-13-19-20-14-15-21(27-2)24(18-9-5-4-6-10-18)26(20)29-25(19)23(17)22-11-7-8-16-28(22)3/h7-8,11-16,18H,4-6,9-10H2,1,3H3/q+1/i7D,8D,11D,16D,18D.

What are the key properties of 2,3,4,5-tetradeuterio-6-[6-(1-deuteriocyclohexyl)-7-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

2,3,4,5-tetradeuterio-6-[6-(1-deuteriocyclohexyl)-7-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 386.53 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetradeuterio-6-[6-(1-deuteriocyclohexyl)-7-isocyano-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 154616125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).