14-(1-adamantyl)-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene

C35H35N2+ — CID 170230884

About 14-(1-adamantyl)-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene

14-(1-adamantyl)-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene (PubChem CID 170230884) has the molecular formula C35H35N2+ and a molecular weight of 483.68 g/mol. Its IUPAC name is 14-(1-adamantyl)-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 14-(1-adamantyl)-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
• PubChem CID: 170230884
• Molecular Formula: C35H35N2+
• Molecular Weight: 483.68 g/mol
• Exact Mass: 483.28
• IUPAC Name: 14-(1-adamantyl)-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
• SMILES: Cc1cc(C)c2c(c1C)c1c3c(cc[n+]1C)cc(C14CC5CC(CC(C5)C1)C4)c1c4ccccc4n2c13
• InChI: InChI=1S/C35H35N2/c1-19-11-20(2)32-29(21(19)3)33-30-25(9-10-36(33)4)15-27(31-26-7-5-6-8-28(26)37(32)34(30)31)35-16-22-12-23(17-35)14-24(13-22)18-35/h5-11,15,22-24H,12-14,16-18H2,1-4H3/q+1
• InChIKey: TYDZYDJNWDHQOL-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.68
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(1-adamantyl)-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene?

The IUPAC name of 14-(1-adamantyl)-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene (CID 170230884) is 14-(1-adamantyl)-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene.

What is the SMILES notation for 14-(1-adamantyl)-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene?

The canonical SMILES for 14-(1-adamantyl)-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene is Cc1cc(C)c2c(c1C)c1c3c(cc[n+]1C)cc(C14CC5CC(CC(C5)C1)C4)c1c4ccccc4n2c13.

What is the InChIKey of 14-(1-adamantyl)-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene?

The InChIKey is TYDZYDJNWDHQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N2/c1-19-11-20(2)32-29(21(19)3)33-30-25(9-10-36(33)4)15-27(31-26-7-5-6-8-28(26)37(32)34(30)31)35-16-22-12-23(17-35)14-24(13-22)18-35/h5-11,15,22-24H,12-14,16-18H2,1-4H3/q+1.

What are the key properties of 14-(1-adamantyl)-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene?

14-(1-adamantyl)-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene has a molecular weight of 483.68 g/mol, XLogP of 8.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(1-adamantyl)-3,5,6,9-tetramethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene is sourced from PubChem (CID 170230884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).