24-oxa-5,47-diaza-1-azoniatetradecacyclo[23.23.0.02,6.02,46.03,23.04,20.05,13.07,12.014,19.028,48.029,38.030,35.039,47.040,45]octatetraconta-1(25),3(23),4(20),6,8,10,12,14,16,18,21,26,28(48),29(38),30,32,34,36,39,41,43,45-docosaene

C44H22N3O+ — CID 160960585

About 24-oxa-5,47-diaza-1-azoniatetradecacyclo[23.23.0.02,6.02,46.03,23.04,20.05,13.07,12.014,19.028,48.029,38.030,35.039,47.040,45]octatetraconta-1(25),3(23),4(20),6,8,10,12,14,16,18,21,26,28(48),29(38),30,32,34,36,39,41,43,45-docosaene

24-oxa-5,47-diaza-1-azoniatetradecacyclo[23.23.0.02,6.02,46.03,23.04,20.05,13.07,12.014,19.028,48.029,38.030,35.039,47.040,45]octatetraconta-1(25),3(23),4(20),6,8,10,12,14,16,18,21,26,28(48),29(38),30,32,34,36,39,41,43,45-docosaene (PubChem CID 160960585) has the molecular formula C44H22N3O+ and a molecular weight of 608.68 g/mol. Its IUPAC name is 24-oxa-5,47-diaza-1-azoniatetradecacyclo[23.23.0.02,6.02,46.03,23.04,20.05,13.07,12.014,19.028,48.029,38.030,35.039,47.040,45]octatetraconta-1(25),3(23),4(20),6,8,10,12,14,16,18,21,26,28(48),29(38),30,32,34,36,39,41,43,45-docosaene.

Molecular Properties

• Compound Name: 24-oxa-5,47-diaza-1-azoniatetradecacyclo[23.23.0.02,6.02,46.03,23.04,20.05,13.07,12.014,19.028,48.029,38.030,35.039,47.040,45]octatetraconta-1(25),3(23),4(20),6,8,10,12,14,16,18,21,26,28(48),29(38),30,32,34,36,39,41,43,45-docosaene
• PubChem CID: 160960585
• Molecular Formula: C44H22N3O+
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.18
• IUPAC Name: 24-oxa-5,47-diaza-1-azoniatetradecacyclo[23.23.0.02,6.02,46.03,23.04,20.05,13.07,12.014,19.028,48.029,38.030,35.039,47.040,45]octatetraconta-1(25),3(23),4(20),6,8,10,12,14,16,18,21,26,28(48),29(38),30,32,34,36,39,41,43,45-docosaene
• SMILES: c1ccc2c(c1)ccc1c2c2ccc3[n+]4c2n2c(c5ccccc5c12)C41c2c(ccc4c5ccccc5c5c6ccccc6c1n5c24)O3
• InChI: InChI=1S/C44H22N3O/c1-2-10-24-23(9-1)17-18-32-36(24)33-20-22-35-47-43(33)46-39(32)28-14-6-8-16-31(28)42(46)44(47)37-34(48-35)21-19-29-25-11-3-4-12-26(25)38-27-13-5-7-15-30(27)41(44)45(38)40(29)37/h1-22H/q+1
• InChIKey: VRFAIWJCDUSFJQ-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 21.93 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 24-oxa-5,47-diaza-1-azoniatetradecacyclo[23.23.0.02,6.02,46.03,23.04,20.05,13.07,12.014,19.028,48.029,38.030,35.039,47.040,45]octatetraconta-1(25),3(23),4(20),6,8,10,12,14,16,18,21,26,28(48),29(38),30,32,34,36,39,41,43,45-docosaene?

The IUPAC name of 24-oxa-5,47-diaza-1-azoniatetradecacyclo[23.23.0.02,6.02,46.03,23.04,20.05,13.07,12.014,19.028,48.029,38.030,35.039,47.040,45]octatetraconta-1(25),3(23),4(20),6,8,10,12,14,16,18,21,26,28(48),29(38),30,32,34,36,39,41,43,45-docosaene (CID 160960585) is 24-oxa-5,47-diaza-1-azoniatetradecacyclo[23.23.0.02,6.02,46.03,23.04,20.05,13.07,12.014,19.028,48.029,38.030,35.039,47.040,45]octatetraconta-1(25),3(23),4(20),6,8,10,12,14,16,18,21,26,28(48),29(38),30,32,34,36,39,41,43,45-docosaene.

What is the SMILES notation for 24-oxa-5,47-diaza-1-azoniatetradecacyclo[23.23.0.02,6.02,46.03,23.04,20.05,13.07,12.014,19.028,48.029,38.030,35.039,47.040,45]octatetraconta-1(25),3(23),4(20),6,8,10,12,14,16,18,21,26,28(48),29(38),30,32,34,36,39,41,43,45-docosaene?

The canonical SMILES for 24-oxa-5,47-diaza-1-azoniatetradecacyclo[23.23.0.02,6.02,46.03,23.04,20.05,13.07,12.014,19.028,48.029,38.030,35.039,47.040,45]octatetraconta-1(25),3(23),4(20),6,8,10,12,14,16,18,21,26,28(48),29(38),30,32,34,36,39,41,43,45-docosaene is c1ccc2c(c1)ccc1c2c2ccc3[n+]4c2n2c(c5ccccc5c12)C41c2c(ccc4c5ccccc5c5c6ccccc6c1n5c24)O3.

What is the InChIKey of 24-oxa-5,47-diaza-1-azoniatetradecacyclo[23.23.0.02,6.02,46.03,23.04,20.05,13.07,12.014,19.028,48.029,38.030,35.039,47.040,45]octatetraconta-1(25),3(23),4(20),6,8,10,12,14,16,18,21,26,28(48),29(38),30,32,34,36,39,41,43,45-docosaene?

The InChIKey is VRFAIWJCDUSFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N3O/c1-2-10-24-23(9-1)17-18-32-36(24)33-20-22-35-47-43(33)46-39(32)28-14-6-8-16-31(28)42(46)44(47)37-34(48-35)21-19-29-25-11-3-4-12-26(25)38-27-13-5-7-15-30(27)41(44)45(38)40(29)37/h1-22H/q+1.

What are the key properties of 24-oxa-5,47-diaza-1-azoniatetradecacyclo[23.23.0.02,6.02,46.03,23.04,20.05,13.07,12.014,19.028,48.029,38.030,35.039,47.040,45]octatetraconta-1(25),3(23),4(20),6,8,10,12,14,16,18,21,26,28(48),29(38),30,32,34,36,39,41,43,45-docosaene?

24-oxa-5,47-diaza-1-azoniatetradecacyclo[23.23.0.02,6.02,46.03,23.04,20.05,13.07,12.014,19.028,48.029,38.030,35.039,47.040,45]octatetraconta-1(25),3(23),4(20),6,8,10,12,14,16,18,21,26,28(48),29(38),30,32,34,36,39,41,43,45-docosaene has a molecular weight of 608.68 g/mol, XLogP of 10.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-oxa-5,47-diaza-1-azoniatetradecacyclo[23.23.0.02,6.02,46.03,23.04,20.05,13.07,12.014,19.028,48.029,38.030,35.039,47.040,45]octatetraconta-1(25),3(23),4(20),6,8,10,12,14,16,18,21,26,28(48),29(38),30,32,34,36,39,41,43,45-docosaene is sourced from PubChem (CID 160960585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).