21,29-dioxa-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;29-methyl-21-oxa-29,31-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene

C106H54N10O4S+6 — CID 160560769

About 21,29-dioxa-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;29-methyl-21-oxa-29,31-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene

21,29-dioxa-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;29-methyl-21-oxa-29,31-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene (PubChem CID 160560769) has the molecular formula C106H54N10O4S+6 and a molecular weight of 1563.73 g/mol. Its IUPAC name is 21,29-dioxa-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;29-methyl-21-oxa-29,31-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene.

Molecular Properties

• Compound Name: 21,29-dioxa-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;29-methyl-21-oxa-29,31-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene
• PubChem CID: 160560769
• Molecular Formula: C106H54N10O4S+6
• Molecular Weight: 1563.73 g/mol
• Exact Mass: 1562.40
• IUPAC Name: 21,29-dioxa-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;29-methyl-21-oxa-29,31-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene
• SMILES: Cn1ccc2c3ccc4c5c3c3n(c6ccccc6[n+]3C53c5c(ccc6c7ccccc7c7ccc[n+]3c7c56)O4)c21.c1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5ccoc5n5c6ccccc6[n+]1c5c24)O3.c1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5ccsc5n5c6ccccc6[n+]1c5c24)O3
• InChI: InChI=1S/C36H20N4O.C35H17N3O2.C35H17N3OS/c1-37-18-16-24-22-13-15-28-32-30(22)35-39(34(24)37)25-10-4-5-11-26(25)40(35)36(32)31-27(41-28)14-12-21-19-7-2-3-8-20(19)23-9-6-17-38(36)33(23)29(21)31;1-2-7-19-18(6-1)20-11-13-26-30-28(20)32-22(19)8-5-16-36(32)35(30)31-27(40-26)14-12-21-23-15-17-39-34(23)37-24-9-3-4-10-25(24)38(35)33(37)29(21)31;1-2-7-19-18(6-1)20-11-13-26-30-28(20)32-22(19)8-5-16-36(32)35(30)31-27(39-26)14-12-21-23-15-17-40-34(23)37-24-9-3-4-10-25(24)38(35)33(37)29(21)31/h2-18H,1H3;2*1-17H/q3*+2
• InChIKey: KVSULKSTFVMMOP-UHFFFAOYSA-N
• XLogP: 21.38
• TPSA: 82.27 Ų
• H-Bond Acceptors: 9
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1563.73
LogP ≤ 5	21.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 21,29-dioxa-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;29-methyl-21-oxa-29,31-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene?

The IUPAC name of 21,29-dioxa-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;29-methyl-21-oxa-29,31-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene (CID 160560769) is 21,29-dioxa-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;29-methyl-21-oxa-29,31-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene.

What is the SMILES notation for 21,29-dioxa-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;29-methyl-21-oxa-29,31-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene?

The canonical SMILES for 21,29-dioxa-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;29-methyl-21-oxa-29,31-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene is Cn1ccc2c3ccc4c5c3c3n(c6ccccc6[n+]3C53c5c(ccc6c7ccccc7c7ccc[n+]3c7c56)O4)c21.c1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5ccoc5n5c6ccccc6[n+]1c5c24)O3.c1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5ccsc5n5c6ccccc6[n+]1c5c24)O3.

What is the InChIKey of 21,29-dioxa-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;29-methyl-21-oxa-29,31-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene?

The InChIKey is KVSULKSTFVMMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N4O.C35H17N3O2.C35H17N3OS/c1-37-18-16-24-22-13-15-28-32-30(22)35-39(34(24)37)25-10-4-5-11-26(25)40(35)36(32)31-27(41-28)14-12-21-19-7-2-3-8-20(19)23-9-6-17-38(36)33(23)29(21)31;1-2-7-19-18(6-1)20-11-13-26-30-28(20)32-22(19)8-5-16-36(32)35(30)31-27(40-26)14-12-21-23-15-17-39-34(23)37-24-9-3-4-10-25(24)38(35)33(37)29(21)31;1-2-7-19-18(6-1)20-11-13-26-30-28(20)32-22(19)8-5-16-36(32)35(30)31-27(39-26)14-12-21-23-15-17-40-34(23)37-24-9-3-4-10-25(24)38(35)33(37)29(21)31/h2-18H,1H3;2*1-17H/q3*+2.

What are the key properties of 21,29-dioxa-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;29-methyl-21-oxa-29,31-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene?

21,29-dioxa-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;29-methyl-21-oxa-29,31-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene has a molecular weight of 1563.73 g/mol, XLogP of 21.38, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 21,29-dioxa-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;29-methyl-21-oxa-29,31-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene;21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene is sourced from PubChem (CID 160560769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).