23-(1-phenylpyrido[1,2-a]pyrazin-5-ium-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

C36H22N3+ — CID 164807976

About 23-(1-phenylpyrido[1,2-a]pyrazin-5-ium-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

23-(1-phenylpyrido[1,2-a]pyrazin-5-ium-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene (PubChem CID 164807976) has the molecular formula C36H22N3+ and a molecular weight of 496.59 g/mol. Its IUPAC name is 23-(1-phenylpyrido[1,2-a]pyrazin-5-ium-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene.

Molecular Properties

• Compound Name: 23-(1-phenylpyrido[1,2-a]pyrazin-5-ium-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
• PubChem CID: 164807976
• Molecular Formula: C36H22N3+
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.18
• IUPAC Name: 23-(1-phenylpyrido[1,2-a]pyrazin-5-ium-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
• SMILES: c1ccc(-c2nc(-n3c4cccc5c4c4c6c(cccc6ccc43)-c3ccccc3-5)c[n+]3ccccc23)cc1
• InChI: InChI=1S/C36H22N3/c1-2-10-24(11-3-1)36-31-17-6-7-21-38(31)22-32(37-36)39-29-18-9-16-28-26-14-5-4-13-25(26)27-15-8-12-23-19-20-30(39)35(33(23)27)34(28)29/h1-22H/q+1
• InChIKey: SOPUFJGLFZBYDG-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 21.92 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-(1-phenylpyrido[1,2-a]pyrazin-5-ium-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The IUPAC name of 23-(1-phenylpyrido[1,2-a]pyrazin-5-ium-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene (CID 164807976) is 23-(1-phenylpyrido[1,2-a]pyrazin-5-ium-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene.

What is the SMILES notation for 23-(1-phenylpyrido[1,2-a]pyrazin-5-ium-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The canonical SMILES for 23-(1-phenylpyrido[1,2-a]pyrazin-5-ium-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene is c1ccc(-c2nc(-n3c4cccc5c4c4c6c(cccc6ccc43)-c3ccccc3-5)c[n+]3ccccc23)cc1.

What is the InChIKey of 23-(1-phenylpyrido[1,2-a]pyrazin-5-ium-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The InChIKey is SOPUFJGLFZBYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N3/c1-2-10-24(11-3-1)36-31-17-6-7-21-38(31)22-32(37-36)39-29-18-9-16-28-26-14-5-4-13-25(26)27-15-8-12-23-19-20-30(39)35(33(23)27)34(28)29/h1-22H/q+1.

What are the key properties of 23-(1-phenylpyrido[1,2-a]pyrazin-5-ium-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

23-(1-phenylpyrido[1,2-a]pyrazin-5-ium-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene has a molecular weight of 496.59 g/mol, XLogP of 8.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(1-phenylpyrido[1,2-a]pyrazin-5-ium-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene is sourced from PubChem (CID 164807976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).