4,27,27,33,33-pentamethyl-4,11,17,40-tetraza-38-azoniatridecacyclo[22.17.1.12,12.128,32.02,38.03,11.05,10.017,42.018,23.026,41.034,39.016,44.040,43]tetratetraconta-1(42),5,7,9,12,14,16(44),18,20,22,24,26(41),28,30,32(43),34(39),35,37-octadecaene

C44H34N5+ — CID 160608252

About 4,27,27,33,33-pentamethyl-4,11,17,40-tetraza-38-azoniatridecacyclo[22.17.1.12,12.128,32.02,38.03,11.05,10.017,42.018,23.026,41.034,39.016,44.040,43]tetratetraconta-1(42),5,7,9,12,14,16(44),18,20,22,24,26(41),28,30,32(43),34(39),35,37-octadecaene

4,27,27,33,33-pentamethyl-4,11,17,40-tetraza-38-azoniatridecacyclo[22.17.1.12,12.128,32.02,38.03,11.05,10.017,42.018,23.026,41.034,39.016,44.040,43]tetratetraconta-1(42),5,7,9,12,14,16(44),18,20,22,24,26(41),28,30,32(43),34(39),35,37-octadecaene (PubChem CID 160608252) has the molecular formula C44H34N5+ and a molecular weight of 632.79 g/mol. Its IUPAC name is 4,27,27,33,33-pentamethyl-4,11,17,40-tetraza-38-azoniatridecacyclo[22.17.1.12,12.128,32.02,38.03,11.05,10.017,42.018,23.026,41.034,39.016,44.040,43]tetratetraconta-1(42),5,7,9,12,14,16(44),18,20,22,24,26(41),28,30,32(43),34(39),35,37-octadecaene.

Molecular Properties

• Compound Name: 4,27,27,33,33-pentamethyl-4,11,17,40-tetraza-38-azoniatridecacyclo[22.17.1.12,12.128,32.02,38.03,11.05,10.017,42.018,23.026,41.034,39.016,44.040,43]tetratetraconta-1(42),5,7,9,12,14,16(44),18,20,22,24,26(41),28,30,32(43),34(39),35,37-octadecaene
• PubChem CID: 160608252
• Molecular Formula: C44H34N5+
• Molecular Weight: 632.79 g/mol
• Exact Mass: 632.28
• IUPAC Name: 4,27,27,33,33-pentamethyl-4,11,17,40-tetraza-38-azoniatridecacyclo[22.17.1.12,12.128,32.02,38.03,11.05,10.017,42.018,23.026,41.034,39.016,44.040,43]tetratetraconta-1(42),5,7,9,12,14,16(44),18,20,22,24,26(41),28,30,32(43),34(39),35,37-octadecaene
• SMILES: CN1c2ccccc2N2c3cccc4c3C3(c5c6c(cc7c8ccccc8n-4c57)C(C)(C)c4cccc5c4N6c4c(ccc[n+]43)C5(C)C)C12
• InChI: InChI=1S/C44H34N5/c1-42(2)26-14-10-15-27-38(26)49-39-29(43(27,3)4)23-25-24-13-6-7-17-30(24)47-33-20-11-21-34-35(33)44(36(39)37(25)47,46-22-12-16-28(42)40(46)49)41-45(5)31-18-8-9-19-32(31)48(34)41/h6-23,41H,1-5H3/q+1
• InChIKey: HLQHEJJPXRATIK-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 18.53 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,27,27,33,33-pentamethyl-4,11,17,40-tetraza-38-azoniatridecacyclo[22.17.1.12,12.128,32.02,38.03,11.05,10.017,42.018,23.026,41.034,39.016,44.040,43]tetratetraconta-1(42),5,7,9,12,14,16(44),18,20,22,24,26(41),28,30,32(43),34(39),35,37-octadecaene?

The IUPAC name of 4,27,27,33,33-pentamethyl-4,11,17,40-tetraza-38-azoniatridecacyclo[22.17.1.12,12.128,32.02,38.03,11.05,10.017,42.018,23.026,41.034,39.016,44.040,43]tetratetraconta-1(42),5,7,9,12,14,16(44),18,20,22,24,26(41),28,30,32(43),34(39),35,37-octadecaene (CID 160608252) is 4,27,27,33,33-pentamethyl-4,11,17,40-tetraza-38-azoniatridecacyclo[22.17.1.12,12.128,32.02,38.03,11.05,10.017,42.018,23.026,41.034,39.016,44.040,43]tetratetraconta-1(42),5,7,9,12,14,16(44),18,20,22,24,26(41),28,30,32(43),34(39),35,37-octadecaene.

What is the SMILES notation for 4,27,27,33,33-pentamethyl-4,11,17,40-tetraza-38-azoniatridecacyclo[22.17.1.12,12.128,32.02,38.03,11.05,10.017,42.018,23.026,41.034,39.016,44.040,43]tetratetraconta-1(42),5,7,9,12,14,16(44),18,20,22,24,26(41),28,30,32(43),34(39),35,37-octadecaene?

The canonical SMILES for 4,27,27,33,33-pentamethyl-4,11,17,40-tetraza-38-azoniatridecacyclo[22.17.1.12,12.128,32.02,38.03,11.05,10.017,42.018,23.026,41.034,39.016,44.040,43]tetratetraconta-1(42),5,7,9,12,14,16(44),18,20,22,24,26(41),28,30,32(43),34(39),35,37-octadecaene is CN1c2ccccc2N2c3cccc4c3C3(c5c6c(cc7c8ccccc8n-4c57)C(C)(C)c4cccc5c4N6c4c(ccc[n+]43)C5(C)C)C12.

What is the InChIKey of 4,27,27,33,33-pentamethyl-4,11,17,40-tetraza-38-azoniatridecacyclo[22.17.1.12,12.128,32.02,38.03,11.05,10.017,42.018,23.026,41.034,39.016,44.040,43]tetratetraconta-1(42),5,7,9,12,14,16(44),18,20,22,24,26(41),28,30,32(43),34(39),35,37-octadecaene?

The InChIKey is HLQHEJJPXRATIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N5/c1-42(2)26-14-10-15-27-38(26)49-39-29(43(27,3)4)23-25-24-13-6-7-17-30(24)47-33-20-11-21-34-35(33)44(36(39)37(25)47,46-22-12-16-28(42)40(46)49)41-45(5)31-18-8-9-19-32(31)48(34)41/h6-23,41H,1-5H3/q+1.

What are the key properties of 4,27,27,33,33-pentamethyl-4,11,17,40-tetraza-38-azoniatridecacyclo[22.17.1.12,12.128,32.02,38.03,11.05,10.017,42.018,23.026,41.034,39.016,44.040,43]tetratetraconta-1(42),5,7,9,12,14,16(44),18,20,22,24,26(41),28,30,32(43),34(39),35,37-octadecaene?

4,27,27,33,33-pentamethyl-4,11,17,40-tetraza-38-azoniatridecacyclo[22.17.1.12,12.128,32.02,38.03,11.05,10.017,42.018,23.026,41.034,39.016,44.040,43]tetratetraconta-1(42),5,7,9,12,14,16(44),18,20,22,24,26(41),28,30,32(43),34(39),35,37-octadecaene has a molecular weight of 632.79 g/mol, XLogP of 9.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,27,27,33,33-pentamethyl-4,11,17,40-tetraza-38-azoniatridecacyclo[22.17.1.12,12.128,32.02,38.03,11.05,10.017,42.018,23.026,41.034,39.016,44.040,43]tetratetraconta-1(42),5,7,9,12,14,16(44),18,20,22,24,26(41),28,30,32(43),34(39),35,37-octadecaene is sourced from PubChem (CID 160608252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).