5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene

C33H28N2O+2 — CID 123265167

About 5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene

5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene (PubChem CID 123265167) has the molecular formula C33H28N2O+2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene.

Molecular Properties

• Compound Name: 5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene
• PubChem CID: 123265167
• Molecular Formula: C33H28N2O+2
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.22
• IUPAC Name: 5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene
• SMILES: COc1ccc(C=Cc2cc[n+]3c(c2)-c2c(ccc4c2-c2c5ccccc5cc[n+]2CC4)CC3)cc1
• InChI: InChI=1S/C33H28N2O/c1-36-28-12-8-23(9-13-28)6-7-24-14-18-34-19-16-26-10-11-27-17-21-35-20-15-25-4-2-3-5-29(25)33(35)32(27)31(26)30(34)22-24/h2-15,18,20,22H,16-17,19,21H2,1H3/q+2
• InChIKey: NTRIXFQQPKBICR-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 16.99 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene?

The IUPAC name of 5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene (CID 123265167) is 5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene.

What is the SMILES notation for 5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene?

The canonical SMILES for 5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene is COc1ccc(C=Cc2cc[n+]3c(c2)-c2c(ccc4c2-c2c5ccccc5cc[n+]2CC4)CC3)cc1.

What is the InChIKey of 5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene?

The InChIKey is NTRIXFQQPKBICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O/c1-36-28-12-8-23(9-13-28)6-7-24-14-18-34-19-16-26-10-11-27-17-21-35-20-15-25-4-2-3-5-29(25)33(35)32(27)31(26)30(34)22-24/h2-15,18,20,22H,16-17,19,21H2,1H3/q+2.

What are the key properties of 5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene?

5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene has a molecular weight of 468.60 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-methoxyphenyl)ethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene is sourced from PubChem (CID 123265167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).