3,5,6,9,14,17-hexamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene

C27H25N2+ — CID 170231151

About 3,5,6,9,14,17-hexamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene

3,5,6,9,14,17-hexamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene (PubChem CID 170231151) has the molecular formula C27H25N2+ and a molecular weight of 377.51 g/mol. Its IUPAC name is 3,5,6,9,14,17-hexamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene.

Molecular Properties

• Compound Name: 3,5,6,9,14,17-hexamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene
• PubChem CID: 170231151
• Molecular Formula: C27H25N2+
• Molecular Weight: 377.51 g/mol
• Exact Mass: 377.20
• IUPAC Name: 3,5,6,9,14,17-hexamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene
• SMILES: Cc1cc(C)c2c(c1C)c1c3c(cc[n+]1C)cc(C)c1c4c(C)cccc4n2c13
• InChI: InChI=1S/C27H25N2/c1-14-8-7-9-20-21(14)22-16(3)13-19-10-11-28(6)26-23-18(5)15(2)12-17(4)25(23)29(20)27(22)24(19)26/h7-13H,1-6H3/q+1
• InChIKey: YUMJGYBHFLYKEE-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.51
LogP ≤ 5	6.36
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 3,5,6,9,14,17-hexamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene?

The IUPAC name of 3,5,6,9,14,17-hexamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene (CID 170231151) is 3,5,6,9,14,17-hexamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene.

What is the SMILES notation for 3,5,6,9,14,17-hexamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene?

The canonical SMILES for 3,5,6,9,14,17-hexamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene is Cc1cc(C)c2c(c1C)c1c3c(cc[n+]1C)cc(C)c1c4c(C)cccc4n2c13.

What is the InChIKey of 3,5,6,9,14,17-hexamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene?

The InChIKey is YUMJGYBHFLYKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2/c1-14-8-7-9-20-21(14)22-16(3)13-19-10-11-28(6)26-23-18(5)15(2)12-17(4)25(23)29(20)27(22)24(19)26/h7-13H,1-6H3/q+1.

What are the key properties of 3,5,6,9,14,17-hexamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene?

3,5,6,9,14,17-hexamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene has a molecular weight of 377.51 g/mol, XLogP of 6.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,6,9,14,17-hexamethyl-1-aza-9-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene is sourced from PubChem (CID 170231151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).