15,18,23-trimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),22,24-tridecaene

C28H21N2+ — CID 166029721

About 15,18,23-trimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),22,24-tridecaene

15,18,23-trimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),22,24-tridecaene (PubChem CID 166029721) has the molecular formula C28H21N2+ and a molecular weight of 385.49 g/mol. Its IUPAC name is 15,18,23-trimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),22,24-tridecaene.

Molecular Properties

• Compound Name: 15,18,23-trimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),22,24-tridecaene
• PubChem CID: 166029721
• Molecular Formula: C28H21N2+
• Molecular Weight: 385.49 g/mol
• Exact Mass: 385.17
• IUPAC Name: 15,18,23-trimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),22,24-tridecaene
• SMILES: Cc1cc2cc[n+](C)c3c4c(C)c5ccccc5c5c6ccccc6n(c(c1)c23)c45
• InChI: InChI=1S/C28H21N2/c1-16-14-18-12-13-29(3)27-24-17(2)19-8-4-5-9-20(19)26-21-10-6-7-11-22(21)30(28(24)26)23(15-16)25(18)27/h4-15H,1-3H3/q+1
• InChIKey: YVVODZUKGHEWOA-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 15,18,23-trimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),22,24-tridecaene?

The IUPAC name of 15,18,23-trimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),22,24-tridecaene (CID 166029721) is 15,18,23-trimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),22,24-tridecaene.

What is the SMILES notation for 15,18,23-trimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),22,24-tridecaene?

The canonical SMILES for 15,18,23-trimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),22,24-tridecaene is Cc1cc2cc[n+](C)c3c4c(C)c5ccccc5c5c6ccccc6n(c(c1)c23)c45.

What is the InChIKey of 15,18,23-trimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),22,24-tridecaene?

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

What are the key properties of 15,18,23-trimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),22,24-tridecaene?

15,18,23-trimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),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 15,18,23-trimethyl-1-aza-18-azoniaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2,4,6,8(26),9,11,13,15,17,19,21(27),22,24-tridecaene is sourced from PubChem (CID 166029721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).