9,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene

C28H21N2+ — CID 170231754

About 9,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene

9,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene (PubChem CID 170231754) has the molecular formula C28H21N2+ and a molecular weight of 385.49 g/mol. Its IUPAC name is 9,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene.

Molecular Properties

• Compound Name: 9,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
• PubChem CID: 170231754
• Molecular Formula: C28H21N2+
• Molecular Weight: 385.49 g/mol
• Exact Mass: 385.17
• IUPAC Name: 9,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
• SMILES: Cc1cc2cc[n+](C)c3c4c(C)c5ccccc5cc4n4c5ccccc5c1c4c23
• InChI: InChI=1S/C28H21N2/c1-16-14-19-12-13-29(3)27-25-17(2)20-9-5-4-8-18(20)15-23(25)30-22-11-7-6-10-21(22)24(16)28(30)26(19)27/h4-15H,1-3H3/q+1
• InChIKey: VXNBHTJVTNKSBB-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.49
LogP ≤ 5	6.58
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 9,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?

The IUPAC name of 9,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene (CID 170231754) is 9,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene.

What is the SMILES notation for 9,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?

The canonical SMILES for 9,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene is Cc1cc2cc[n+](C)c3c4c(C)c5ccccc5cc4n4c5ccccc5c1c4c23.

What is the InChIKey of 9,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?

The InChIKey is VXNBHTJVTNKSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N2/c1-16-14-19-12-13-29(3)27-25-17(2)20-9-5-4-8-18(20)15-23(25)30-22-11-7-6-10-21(22)24(16)28(30)26(19)27/h4-15H,1-3H3/q+1.

What are the key properties of 9,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?

9,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene has a molecular weight of 385.49 g/mol, XLogP of 6.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14,17-trimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene is sourced from PubChem (CID 170231754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).