14-cyclohexyl-6,9-dimethyl-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

C29H27N2+ — CID 170230741

About 14-cyclohexyl-6,9-dimethyl-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-cyclohexyl-6,9-dimethyl-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 170230741) has the molecular formula C29H27N2+ and a molecular weight of 403.55 g/mol. Its IUPAC name is 14-cyclohexyl-6,9-dimethyl-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-cyclohexyl-6,9-dimethyl-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: 170230741
• Molecular Formula: C29H27N2+
• Molecular Weight: 403.55 g/mol
• Exact Mass: 403.22
• IUPAC Name: 14-cyclohexyl-6,9-dimethyl-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: Cc1cccc2c1c1c3c(cc[n+]1C)cc(C1CCCCC1)c1c4ccccc4n2c13
• InChI: InChI=1S/C29H27N2/c1-18-9-8-14-24-25(18)28-26-20(15-16-30(28)2)17-22(19-10-4-3-5-11-19)27-21-12-6-7-13-23(21)31(24)29(26)27/h6-9,12-17,19H,3-5,10-11H2,1-2H3/q+1
• InChIKey: XEPFAUAXYFDECZ-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.55
LogP ≤ 5	7.17
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-cyclohexyl-6,9-dimethyl-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-cyclohexyl-6,9-dimethyl-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 170230741) is 14-cyclohexyl-6,9-dimethyl-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-cyclohexyl-6,9-dimethyl-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-cyclohexyl-6,9-dimethyl-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 Cc1cccc2c1c1c3c(cc[n+]1C)cc(C1CCCCC1)c1c4ccccc4n2c13.

What is the InChIKey of 14-cyclohexyl-6,9-dimethyl-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 XEPFAUAXYFDECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2/c1-18-9-8-14-24-25(18)28-26-20(15-16-30(28)2)17-22(19-10-4-3-5-11-19)27-21-12-6-7-13-23(21)31(24)29(26)27/h6-9,12-17,19H,3-5,10-11H2,1-2H3/q+1.

What are the key properties of 14-cyclohexyl-6,9-dimethyl-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-cyclohexyl-6,9-dimethyl-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 403.55 g/mol, XLogP of 7.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 14-cyclohexyl-6,9-dimethyl-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 170230741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).