14,32-diazaundecacyclo[18.16.1.12,15.13,7.121,25.08,13.026,31.033,37.014,40.019,39.032,38]tetraconta-1,3,5,7(40),8,10,12,15,17,19(39),20(37),21,23,25(38),26,28,30,33,35-nonadecaene;22-methyl-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;22-(1-methylpyridin-1-ium-2-yl)-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;perchlorate

C97H58ClN5O6 — CID 161219183

About 14,32-diazaundecacyclo[18.16.1.12,15.13,7.121,25.08,13.026,31.033,37.014,40.019,39.032,38]tetraconta-1,3,5,7(40),8,10,12,15,17,19(39),20(37),21,23,25(38),26,28,30,33,35-nonadecaene;22-methyl-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;22-(1-methylpyridin-1-ium-2-yl)-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;perchlorate

14,32-diazaundecacyclo[18.16.1.12,15.13,7.121,25.08,13.026,31.033,37.014,40.019,39.032,38]tetraconta-1,3,5,7(40),8,10,12,15,17,19(39),20(37),21,23,25(38),26,28,30,33,35-nonadecaene;22-methyl-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;22-(1-methylpyridin-1-ium-2-yl)-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;perchlorate (PubChem CID 161219183) has the molecular formula C97H58ClN5O6 and a molecular weight of 1425.01 g/mol. Its IUPAC name is 14,32-diazaundecacyclo[18.16.1.12,15.13,7.121,25.08,13.026,31.033,37.014,40.019,39.032,38]tetraconta-1,3,5,7(40),8,10,12,15,17,19(39),20(37),21,23,25(38),26,28,30,33,35-nonadecaene;22-methyl-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;22-(1-methylpyridin-1-ium-2-yl)-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;perchlorate.

Molecular Properties

• Compound Name: 14,32-diazaundecacyclo[18.16.1.12,15.13,7.121,25.08,13.026,31.033,37.014,40.019,39.032,38]tetraconta-1,3,5,7(40),8,10,12,15,17,19(39),20(37),21,23,25(38),26,28,30,33,35-nonadecaene;22-methyl-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;22-(1-methylpyridin-1-ium-2-yl)-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;perchlorate
• PubChem CID: 161219183
• Molecular Formula: C97H58ClN5O6
• Molecular Weight: 1425.01 g/mol
• Exact Mass: 1423.41
• IUPAC Name: 14,32-diazaundecacyclo[18.16.1.12,15.13,7.121,25.08,13.026,31.033,37.014,40.019,39.032,38]tetraconta-1,3,5,7(40),8,10,12,15,17,19(39),20(37),21,23,25(38),26,28,30,33,35-nonadecaene;22-methyl-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;22-(1-methylpyridin-1-ium-2-yl)-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;perchlorate
• SMILES: C[n+]1ccccc1-n1c2ccccc2c2c3cccc4oc5ccccc5c(c5cccc1c52)c43.Cn1c2ccccc2c2c3cccc4oc5ccccc5c(c5cccc1c52)c43.[O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)c1cccc3c4c5cccc6c5c(c5cccc(c54)n2c13)c1cccc2c3ccccc3n6c21
• InChI: InChI=1S/C38H20N2.C32H21N2O.C27H17NO.ClHO4/c1-3-17-29-21(9-1)23-11-5-15-27-33-25-14-8-20-32-36(25)34(26-13-7-19-31(35(26)33)39(29)37(23)27)28-16-6-12-24-22-10-2-4-18-30(22)40(32)38(24)28;1-33-19-7-6-18-28(33)34-24-14-4-2-10-20(24)29-23-13-9-17-27-32(23)30(21-11-3-5-16-26(21)35-27)22-12-8-15-25(34)31(22)29;1-28-20-12-4-2-8-16(20)24-19-11-7-15-23-27(19)25(17-9-3-5-14-22(17)29-23)18-10-6-13-21(28)26(18)24;2-1(3,4)5/h1-20H;2-19H,1H3;2-15H,1H3;(H,2,3,4,5)/q;+1;;/p-1
• InChIKey: UXGUHKJGWYDJAV-UHFFFAOYSA-M
• XLogP: 20.89
• TPSA: 141.08 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1425.01
LogP ≤ 5	20.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 14,32-diazaundecacyclo[18.16.1.12,15.13,7.121,25.08,13.026,31.033,37.014,40.019,39.032,38]tetraconta-1,3,5,7(40),8,10,12,15,17,19(39),20(37),21,23,25(38),26,28,30,33,35-nonadecaene;22-methyl-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;22-(1-methylpyridin-1-ium-2-yl)-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;perchlorate?

The IUPAC name of 14,32-diazaundecacyclo[18.16.1.12,15.13,7.121,25.08,13.026,31.033,37.014,40.019,39.032,38]tetraconta-1,3,5,7(40),8,10,12,15,17,19(39),20(37),21,23,25(38),26,28,30,33,35-nonadecaene;22-methyl-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;22-(1-methylpyridin-1-ium-2-yl)-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;perchlorate (CID 161219183) is 14,32-diazaundecacyclo[18.16.1.12,15.13,7.121,25.08,13.026,31.033,37.014,40.019,39.032,38]tetraconta-1,3,5,7(40),8,10,12,15,17,19(39),20(37),21,23,25(38),26,28,30,33,35-nonadecaene;22-methyl-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;22-(1-methylpyridin-1-ium-2-yl)-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;perchlorate.

What is the SMILES notation for 14,32-diazaundecacyclo[18.16.1.12,15.13,7.121,25.08,13.026,31.033,37.014,40.019,39.032,38]tetraconta-1,3,5,7(40),8,10,12,15,17,19(39),20(37),21,23,25(38),26,28,30,33,35-nonadecaene;22-methyl-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;22-(1-methylpyridin-1-ium-2-yl)-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;perchlorate?

The canonical SMILES for 14,32-diazaundecacyclo[18.16.1.12,15.13,7.121,25.08,13.026,31.033,37.014,40.019,39.032,38]tetraconta-1,3,5,7(40),8,10,12,15,17,19(39),20(37),21,23,25(38),26,28,30,33,35-nonadecaene;22-methyl-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;22-(1-methylpyridin-1-ium-2-yl)-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;perchlorate is C[n+]1ccccc1-n1c2ccccc2c2c3cccc4oc5ccccc5c(c5cccc1c52)c43.Cn1c2ccccc2c2c3cccc4oc5ccccc5c(c5cccc1c52)c43.[O-][Cl+3]([O-])([O-])[O-].c1ccc2c(c1)c1cccc3c4c5cccc6c5c(c5cccc(c54)n2c13)c1cccc2c3ccccc3n6c21.

What is the InChIKey of 14,32-diazaundecacyclo[18.16.1.12,15.13,7.121,25.08,13.026,31.033,37.014,40.019,39.032,38]tetraconta-1,3,5,7(40),8,10,12,15,17,19(39),20(37),21,23,25(38),26,28,30,33,35-nonadecaene;22-methyl-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;22-(1-methylpyridin-1-ium-2-yl)-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;perchlorate?

The InChIKey is UXGUHKJGWYDJAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H20N2.C32H21N2O.C27H17NO.ClHO4/c1-3-17-29-21(9-1)23-11-5-15-27-33-25-14-8-20-32-36(25)34(26-13-7-19-31(35(26)33)39(29)37(23)27)28-16-6-12-24-22-10-2-4-18-30(22)40(32)38(24)28;1-33-19-7-6-18-28(33)34-24-14-4-2-10-20(24)29-23-13-9-17-27-32(23)30(21-11-3-5-16-26(21)35-27)22-12-8-15-25(34)31(22)29;1-28-20-12-4-2-8-16(20)24-19-11-7-15-23-27(19)25(17-9-3-5-14-22(17)29-23)18-10-6-13-21(28)26(18)24;2-1(3,4)5/h1-20H;2-19H,1H3;2-15H,1H3;(H,2,3,4,5)/q;+1;;/p-1.

What are the key properties of 14,32-diazaundecacyclo[18.16.1.12,15.13,7.121,25.08,13.026,31.033,37.014,40.019,39.032,38]tetraconta-1,3,5,7(40),8,10,12,15,17,19(39),20(37),21,23,25(38),26,28,30,33,35-nonadecaene;22-methyl-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;22-(1-methylpyridin-1-ium-2-yl)-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;perchlorate?

14,32-diazaundecacyclo[18.16.1.12,15.13,7.121,25.08,13.026,31.033,37.014,40.019,39.032,38]tetraconta-1,3,5,7(40),8,10,12,15,17,19(39),20(37),21,23,25(38),26,28,30,33,35-nonadecaene;22-methyl-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;22-(1-methylpyridin-1-ium-2-yl)-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;perchlorate has a molecular weight of 1425.01 g/mol, XLogP of 20.89, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14,32-diazaundecacyclo[18.16.1.12,15.13,7.121,25.08,13.026,31.033,37.014,40.019,39.032,38]tetraconta-1,3,5,7(40),8,10,12,15,17,19(39),20(37),21,23,25(38),26,28,30,33,35-nonadecaene;22-methyl-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;22-(1-methylpyridin-1-ium-2-yl)-9-oxa-22-azaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene;perchlorate is sourced from PubChem (CID 161219183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).