1,3-bis(azidomethyl)-5-ethylbenzene;5,10,15,20,25,30-hexakis(azidomethyl)-35-ethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;methane;1,2,3,4,5-pentakis(azidomethyl)-6-ethylbenzene

C69H105N39O28 — CID 159837566

About 1,3-bis(azidomethyl)-5-ethylbenzene;5,10,15,20,25,30-hexakis(azidomethyl)-35-ethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;methane;1,2,3,4,5-pentakis(azidomethyl)-6-ethylbenzene

1,3-bis(azidomethyl)-5-ethylbenzene;5,10,15,20,25,30-hexakis(azidomethyl)-35-ethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;methane;1,2,3,4,5-pentakis(azidomethyl)-6-ethylbenzene (PubChem CID 159837566) has the molecular formula C69H105N39O28 and a molecular weight of 1928.84 g/mol. Its IUPAC name is 1,3-bis(azidomethyl)-5-ethylbenzene;5,10,15,20,25,30-hexakis(azidomethyl)-35-ethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;methane;1,2,3,4,5-pentakis(azidomethyl)-6-ethylbenzene.

Molecular Properties

• Compound Name: 1,3-bis(azidomethyl)-5-ethylbenzene;5,10,15,20,25,30-hexakis(azidomethyl)-35-ethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;methane;1,2,3,4,5-pentakis(azidomethyl)-6-ethylbenzene
• PubChem CID: 159837566
• Molecular Formula: C69H105N39O28
• Molecular Weight: 1928.84 g/mol
• Exact Mass: 1927.80
• IUPAC Name: 1,3-bis(azidomethyl)-5-ethylbenzene;5,10,15,20,25,30-hexakis(azidomethyl)-35-ethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;methane;1,2,3,4,5-pentakis(azidomethyl)-6-ethylbenzene
• SMILES: C.C.C.CCC1OC2OC3C(CN=[N+]=[N-])OC(OC4C(CN=[N+]=[N-])OC(OC5C(CN=[N+]=[N-])OC(OC6C(CN=[N+]=[N-])OC(OC7C(CN=[N+]=[N-])OC(OC8C(CN=[N+]=[N-])OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.CCc1c(CN=[N+]=[N-])c(CN=[N+]=[N-])c(CN=[N+]=[N-])c(CN=[N+]=[N-])c1CN=[N+]=[N-].CCc1cc(CN=[N+]=[N-])cc(CN=[N+]=[N-])c1
• InChI: InChI=1S/C43H66N18O28.C13H15N15.C10H12N6.3CH4/c1-2-9-30-16(62)23(69)37(76-9)84-31-10(3-50-56-44)78-39(25(71)18(31)64)86-33-12(5-52-58-46)80-41(27(73)20(33)66)88-35-14(7-54-60-48)82-43(29(75)22(35)68)89-36-15(8-55-61-49)81-42(28(74)21(36)67)87-34-13(6-53-59-47)79-40(26(72)19(34)65)85-32-11(4-51-57-45)77-38(83-30)24(70)17(32)63;1-2-8-9(3-19-24-14)11(5-21-26-16)13(7-23-28-18)12(6-22-27-17)10(8)4-20-25-15;1-2-8-3-9(6-13-15-11)5-10(4-8)7-14-16-12;;;/h9-43,62-75H,2-8H2,1H3;2-7H2,1H3;3-5H,2,6-7H2,1H3;3*1H4
• InChIKey: NOGRVBGFQNLOLT-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 1046.32 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 41
• Rotatable Bonds: 29
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1928.84
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(azidomethyl)-5-ethylbenzene;5,10,15,20,25,30-hexakis(azidomethyl)-35-ethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;methane;1,2,3,4,5-pentakis(azidomethyl)-6-ethylbenzene?

The IUPAC name of 1,3-bis(azidomethyl)-5-ethylbenzene;5,10,15,20,25,30-hexakis(azidomethyl)-35-ethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;methane;1,2,3,4,5-pentakis(azidomethyl)-6-ethylbenzene (CID 159837566) is 1,3-bis(azidomethyl)-5-ethylbenzene;5,10,15,20,25,30-hexakis(azidomethyl)-35-ethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;methane;1,2,3,4,5-pentakis(azidomethyl)-6-ethylbenzene.

What is the SMILES notation for 1,3-bis(azidomethyl)-5-ethylbenzene;5,10,15,20,25,30-hexakis(azidomethyl)-35-ethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;methane;1,2,3,4,5-pentakis(azidomethyl)-6-ethylbenzene?

The canonical SMILES for 1,3-bis(azidomethyl)-5-ethylbenzene;5,10,15,20,25,30-hexakis(azidomethyl)-35-ethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;methane;1,2,3,4,5-pentakis(azidomethyl)-6-ethylbenzene is C.C.C.CCC1OC2OC3C(CN=[N+]=[N-])OC(OC4C(CN=[N+]=[N-])OC(OC5C(CN=[N+]=[N-])OC(OC6C(CN=[N+]=[N-])OC(OC7C(CN=[N+]=[N-])OC(OC8C(CN=[N+]=[N-])OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O.CCc1c(CN=[N+]=[N-])c(CN=[N+]=[N-])c(CN=[N+]=[N-])c(CN=[N+]=[N-])c1CN=[N+]=[N-].CCc1cc(CN=[N+]=[N-])cc(CN=[N+]=[N-])c1.

What is the InChIKey of 1,3-bis(azidomethyl)-5-ethylbenzene;5,10,15,20,25,30-hexakis(azidomethyl)-35-ethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;methane;1,2,3,4,5-pentakis(azidomethyl)-6-ethylbenzene?

The InChIKey is NOGRVBGFQNLOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66N18O28.C13H15N15.C10H12N6.3CH4/c1-2-9-30-16(62)23(69)37(76-9)84-31-10(3-50-56-44)78-39(25(71)18(31)64)86-33-12(5-52-58-46)80-41(27(73)20(33)66)88-35-14(7-54-60-48)82-43(29(75)22(35)68)89-36-15(8-55-61-49)81-42(28(74)21(36)67)87-34-13(6-53-59-47)79-40(26(72)19(34)65)85-32-11(4-51-57-45)77-38(83-30)24(70)17(32)63;1-2-8-9(3-19-24-14)11(5-21-26-16)13(7-23-28-18)12(6-22-27-17)10(8)4-20-25-15;1-2-8-3-9(6-13-15-11)5-10(4-8)7-14-16-12;;;/h9-43,62-75H,2-8H2,1H3;2-7H2,1H3;3-5H,2,6-7H2,1H3;3*1H4.

What are the key properties of 1,3-bis(azidomethyl)-5-ethylbenzene;5,10,15,20,25,30-hexakis(azidomethyl)-35-ethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;methane;1,2,3,4,5-pentakis(azidomethyl)-6-ethylbenzene?

1,3-bis(azidomethyl)-5-ethylbenzene;5,10,15,20,25,30-hexakis(azidomethyl)-35-ethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;methane;1,2,3,4,5-pentakis(azidomethyl)-6-ethylbenzene has a molecular weight of 1928.84 g/mol, XLogP of 6.17, 29 rotatable bonds, 14 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis(azidomethyl)-5-ethylbenzene;5,10,15,20,25,30-hexakis(azidomethyl)-35-ethyl-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;methane;1,2,3,4,5-pentakis(azidomethyl)-6-ethylbenzene is sourced from PubChem (CID 159837566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).