4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium

C35H30N+ — CID 160610617

About 4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium

4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 160610617) has the molecular formula C35H30N+ and a molecular weight of 469.66 g/mol. Its IUPAC name is 4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 160610617
• Molecular Formula: C35H30N+
• Molecular Weight: 469.66 g/mol
• Exact Mass: 469.27
• IUPAC Name: 4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1-c1cc2c(cc1C)C1([2H])c3ccccc3C2([2H])c2ccccc21
• InChI: InChI=1S/C35H30N/c1-21-11-5-6-12-24(21)33-19-30(23(3)20-36(33)4)29-18-32-31(17-22(29)2)34-25-13-7-9-15-27(25)35(32)28-16-10-8-14-26(28)34/h5-20,34-35H,1-4H3/q+1/i3D3,34D,35D
• InChIKey: YPFODCYVSMGVDO-SINIFURZSA-N
• XLogP: 7.76
• TPSA: 3.88 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.66
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium (CID 160610617) is 4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1-c1cc2c(cc1C)C1([2H])c3ccccc3C2([2H])c2ccccc21.

What is the InChIKey of 4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is YPFODCYVSMGVDO-SINIFURZSA-N. The full InChI is InChI=1S/C35H30N/c1-21-11-5-6-12-24(21)33-19-30(23(3)20-36(33)4)29-18-32-31(17-22(29)2)34-25-13-7-9-15-27(25)35(32)28-16-10-8-14-26(28)34/h5-20,34-35H,1-4H3/q+1/i3D3,34D,35D.

What are the key properties of 4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium?

4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 469.66 g/mol, XLogP of 7.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 160610617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).