21,21,25,25,31,31-hexamethyl-14,38-diaza-3,36-diazoniadodecacyclo[20.17.1.12,9.126,30.02,36.03,8.014,40.015,20.024,39.032,37.013,42.038,41]dotetraconta-1(40),3,5,7,9(42),10,12,15,17,19,22,24(39),26,28,30(41),32(37),33,35-octadecaene

C44H36N4+2 — CID 158470295

About 21,21,25,25,31,31-hexamethyl-14,38-diaza-3,36-diazoniadodecacyclo[20.17.1.12,9.126,30.02,36.03,8.014,40.015,20.024,39.032,37.013,42.038,41]dotetraconta-1(40),3,5,7,9(42),10,12,15,17,19,22,24(39),26,28,30(41),32(37),33,35-octadecaene

21,21,25,25,31,31-hexamethyl-14,38-diaza-3,36-diazoniadodecacyclo[20.17.1.12,9.126,30.02,36.03,8.014,40.015,20.024,39.032,37.013,42.038,41]dotetraconta-1(40),3,5,7,9(42),10,12,15,17,19,22,24(39),26,28,30(41),32(37),33,35-octadecaene (PubChem CID 158470295) has the molecular formula C44H36N4+2 and a molecular weight of 620.80 g/mol. Its IUPAC name is 21,21,25,25,31,31-hexamethyl-14,38-diaza-3,36-diazoniadodecacyclo[20.17.1.12,9.126,30.02,36.03,8.014,40.015,20.024,39.032,37.013,42.038,41]dotetraconta-1(40),3,5,7,9(42),10,12,15,17,19,22,24(39),26,28,30(41),32(37),33,35-octadecaene.

Molecular Properties

• Compound Name: 21,21,25,25,31,31-hexamethyl-14,38-diaza-3,36-diazoniadodecacyclo[20.17.1.12,9.126,30.02,36.03,8.014,40.015,20.024,39.032,37.013,42.038,41]dotetraconta-1(40),3,5,7,9(42),10,12,15,17,19,22,24(39),26,28,30(41),32(37),33,35-octadecaene
• PubChem CID: 158470295
• Molecular Formula: C44H36N4+2
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.29
• IUPAC Name: 21,21,25,25,31,31-hexamethyl-14,38-diaza-3,36-diazoniadodecacyclo[20.17.1.12,9.126,30.02,36.03,8.014,40.015,20.024,39.032,37.013,42.038,41]dotetraconta-1(40),3,5,7,9(42),10,12,15,17,19,22,24(39),26,28,30(41),32(37),33,35-octadecaene
• SMILES: CC1(C)c2ccccc2N2c3cccc4c3C3(c5c2c1cc1c5N2c5c(cccc5C(C)(C)c5ccc[n+]3c52)C1(C)C)[n+]1ccccc1-4
• InChI: InChI=1S/C44H36N4/c1-41(2)26-15-7-8-20-33(26)47-34-21-11-14-25-32-19-9-10-22-45(32)44(35(25)34)36-38(47)30(41)24-31-39(36)48-37-27(16-12-17-28(37)43(31,5)6)42(3,4)29-18-13-23-46(44)40(29)48/h7-24H,1-6H3/q+2
• InChIKey: HIZJVNGNASXATR-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 14.24 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	9.02
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 21,21,25,25,31,31-hexamethyl-14,38-diaza-3,36-diazoniadodecacyclo[20.17.1.12,9.126,30.02,36.03,8.014,40.015,20.024,39.032,37.013,42.038,41]dotetraconta-1(40),3,5,7,9(42),10,12,15,17,19,22,24(39),26,28,30(41),32(37),33,35-octadecaene?

The IUPAC name of 21,21,25,25,31,31-hexamethyl-14,38-diaza-3,36-diazoniadodecacyclo[20.17.1.12,9.126,30.02,36.03,8.014,40.015,20.024,39.032,37.013,42.038,41]dotetraconta-1(40),3,5,7,9(42),10,12,15,17,19,22,24(39),26,28,30(41),32(37),33,35-octadecaene (CID 158470295) is 21,21,25,25,31,31-hexamethyl-14,38-diaza-3,36-diazoniadodecacyclo[20.17.1.12,9.126,30.02,36.03,8.014,40.015,20.024,39.032,37.013,42.038,41]dotetraconta-1(40),3,5,7,9(42),10,12,15,17,19,22,24(39),26,28,30(41),32(37),33,35-octadecaene.

What is the SMILES notation for 21,21,25,25,31,31-hexamethyl-14,38-diaza-3,36-diazoniadodecacyclo[20.17.1.12,9.126,30.02,36.03,8.014,40.015,20.024,39.032,37.013,42.038,41]dotetraconta-1(40),3,5,7,9(42),10,12,15,17,19,22,24(39),26,28,30(41),32(37),33,35-octadecaene?

The canonical SMILES for 21,21,25,25,31,31-hexamethyl-14,38-diaza-3,36-diazoniadodecacyclo[20.17.1.12,9.126,30.02,36.03,8.014,40.015,20.024,39.032,37.013,42.038,41]dotetraconta-1(40),3,5,7,9(42),10,12,15,17,19,22,24(39),26,28,30(41),32(37),33,35-octadecaene is CC1(C)c2ccccc2N2c3cccc4c3C3(c5c2c1cc1c5N2c5c(cccc5C(C)(C)c5ccc[n+]3c52)C1(C)C)[n+]1ccccc1-4.

What is the InChIKey of 21,21,25,25,31,31-hexamethyl-14,38-diaza-3,36-diazoniadodecacyclo[20.17.1.12,9.126,30.02,36.03,8.014,40.015,20.024,39.032,37.013,42.038,41]dotetraconta-1(40),3,5,7,9(42),10,12,15,17,19,22,24(39),26,28,30(41),32(37),33,35-octadecaene?

The InChIKey is HIZJVNGNASXATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N4/c1-41(2)26-15-7-8-20-33(26)47-34-21-11-14-25-32-19-9-10-22-45(32)44(35(25)34)36-38(47)30(41)24-31-39(36)48-37-27(16-12-17-28(37)43(31,5)6)42(3,4)29-18-13-23-46(44)40(29)48/h7-24H,1-6H3/q+2.

What are the key properties of 21,21,25,25,31,31-hexamethyl-14,38-diaza-3,36-diazoniadodecacyclo[20.17.1.12,9.126,30.02,36.03,8.014,40.015,20.024,39.032,37.013,42.038,41]dotetraconta-1(40),3,5,7,9(42),10,12,15,17,19,22,24(39),26,28,30(41),32(37),33,35-octadecaene?

21,21,25,25,31,31-hexamethyl-14,38-diaza-3,36-diazoniadodecacyclo[20.17.1.12,9.126,30.02,36.03,8.014,40.015,20.024,39.032,37.013,42.038,41]dotetraconta-1(40),3,5,7,9(42),10,12,15,17,19,22,24(39),26,28,30(41),32(37),33,35-octadecaene has a molecular weight of 620.80 g/mol, XLogP of 9.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21,25,25,31,31-hexamethyl-14,38-diaza-3,36-diazoniadodecacyclo[20.17.1.12,9.126,30.02,36.03,8.014,40.015,20.024,39.032,37.013,42.038,41]dotetraconta-1(40),3,5,7,9(42),10,12,15,17,19,22,24(39),26,28,30(41),32(37),33,35-octadecaene is sourced from PubChem (CID 158470295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).