16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;bis(16,17-dimethoxy-21-methyl-5,7-dioxa-11,21-diaza-24-azoniahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18,20(24)-nonaene);16,17-dimethoxy-21-methyl-5,7-dioxa-11,21,24-triazahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18-octaen-20-ol

C88H82N12O18+2 — CID 159840988

About 16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;bis(16,17-dimethoxy-21-methyl-5,7-dioxa-11,21-diaza-24-azoniahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18,20(24)-nonaene);16,17-dimethoxy-21-methyl-5,7-dioxa-11,21,24-triazahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18-octaen-20-ol

16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;bis(16,17-dimethoxy-21-methyl-5,7-dioxa-11,21-diaza-24-azoniahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18,20(24)-nonaene);16,17-dimethoxy-21-methyl-5,7-dioxa-11,21,24-triazahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18-octaen-20-ol (PubChem CID 159840988) has the molecular formula C88H82N12O18+2 and a molecular weight of 1595.69 g/mol. Its IUPAC name is 16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;bis(16,17-dimethoxy-21-methyl-5,7-dioxa-11,21-diaza-24-azoniahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18,20(24)-nonaene);16,17-dimethoxy-21-methyl-5,7-dioxa-11,21,24-triazahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18-octaen-20-ol.

Molecular Properties

• Compound Name: 16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;bis(16,17-dimethoxy-21-methyl-5,7-dioxa-11,21-diaza-24-azoniahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18,20(24)-nonaene);16,17-dimethoxy-21-methyl-5,7-dioxa-11,21,24-triazahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18-octaen-20-ol
• PubChem CID: 159840988
• Molecular Formula: C88H82N12O18+2
• Molecular Weight: 1595.69 g/mol
• Exact Mass: 1594.59
• IUPAC Name: 16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;bis(16,17-dimethoxy-21-methyl-5,7-dioxa-11,21-diaza-24-azoniahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18,20(24)-nonaene);16,17-dimethoxy-21-methyl-5,7-dioxa-11,21,24-triazahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18-octaen-20-ol
• SMILES: CNCCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4.COc1cc2c(cc1OC)C1(O)N(C)CCN1c1c-2cnc2cc3c(cc12)OCO3.COc1cc2c3[n+](c4c5cc6c(cc5ncc4c2cc1OC)OCO6)CCN3C.COc1cc2c3[n+](c4c5cc6c(cc5ncc4c2cc1OC)OCO6)CCN3C
• InChI: InChI=1S/2C22H21N3O5.2C22H20N3O4/c1-24-4-5-25-21-13-7-19-20(30-11-29-19)9-16(13)23-10-14(21)12-6-17(27-2)18(28-3)8-15(12)22(24,25)26;1-23-4-5-25-21-14-8-19-20(30-11-29-19)9-16(14)24-10-15(21)12-6-17(27-2)18(28-3)7-13(12)22(25)26;2*1-24-4-5-25-21-14-8-19-20(29-11-28-19)9-16(14)23-10-15(21)12-6-17(26-2)18(27-3)7-13(12)22(24)25/h6-10,26H,4-5,11H2,1-3H3;6-10,23H,4-5,11H2,1-3H3;2*6-10H,4-5,11H2,1-3H3/q;;2*+1
• InChIKey: NORCVGYEPGZJLC-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 274.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 11
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1595.69
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;bis(16,17-dimethoxy-21-methyl-5,7-dioxa-11,21-diaza-24-azoniahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18,20(24)-nonaene);16,17-dimethoxy-21-methyl-5,7-dioxa-11,21,24-triazahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18-octaen-20-ol?

The IUPAC name of 16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;bis(16,17-dimethoxy-21-methyl-5,7-dioxa-11,21-diaza-24-azoniahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18,20(24)-nonaene);16,17-dimethoxy-21-methyl-5,7-dioxa-11,21,24-triazahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18-octaen-20-ol (CID 159840988) is 16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;bis(16,17-dimethoxy-21-methyl-5,7-dioxa-11,21-diaza-24-azoniahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18,20(24)-nonaene);16,17-dimethoxy-21-methyl-5,7-dioxa-11,21,24-triazahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18-octaen-20-ol.

What is the SMILES notation for 16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;bis(16,17-dimethoxy-21-methyl-5,7-dioxa-11,21-diaza-24-azoniahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18,20(24)-nonaene);16,17-dimethoxy-21-methyl-5,7-dioxa-11,21,24-triazahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18-octaen-20-ol?

The canonical SMILES for 16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;bis(16,17-dimethoxy-21-methyl-5,7-dioxa-11,21-diaza-24-azoniahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18,20(24)-nonaene);16,17-dimethoxy-21-methyl-5,7-dioxa-11,21,24-triazahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18-octaen-20-ol is CNCCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4.COc1cc2c(cc1OC)C1(O)N(C)CCN1c1c-2cnc2cc3c(cc12)OCO3.COc1cc2c3[n+](c4c5cc6c(cc5ncc4c2cc1OC)OCO6)CCN3C.COc1cc2c3[n+](c4c5cc6c(cc5ncc4c2cc1OC)OCO6)CCN3C.

What is the InChIKey of 16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;bis(16,17-dimethoxy-21-methyl-5,7-dioxa-11,21-diaza-24-azoniahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18,20(24)-nonaene);16,17-dimethoxy-21-methyl-5,7-dioxa-11,21,24-triazahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18-octaen-20-ol?

The InChIKey is NORCVGYEPGZJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H21N3O5.2C22H20N3O4/c1-24-4-5-25-21-13-7-19-20(30-11-29-19)9-16(13)23-10-14(21)12-6-17(27-2)18(28-3)8-15(12)22(24,25)26;1-23-4-5-25-21-14-8-19-20(30-11-29-19)9-16(14)24-10-15(21)12-6-17(27-2)18(28-3)7-13(12)22(25)26;2*1-24-4-5-25-21-14-8-19-20(29-11-28-19)9-16(14)23-10-15(21)12-6-17(26-2)18(27-3)7-13(12)22(24)25/h6-10,26H,4-5,11H2,1-3H3;6-10,23H,4-5,11H2,1-3H3;2*6-10H,4-5,11H2,1-3H3/q;;2*+1.

What are the key properties of 16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;bis(16,17-dimethoxy-21-methyl-5,7-dioxa-11,21-diaza-24-azoniahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18,20(24)-nonaene);16,17-dimethoxy-21-methyl-5,7-dioxa-11,21,24-triazahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18-octaen-20-ol?

16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;bis(16,17-dimethoxy-21-methyl-5,7-dioxa-11,21-diaza-24-azoniahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18,20(24)-nonaene);16,17-dimethoxy-21-methyl-5,7-dioxa-11,21,24-triazahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18-octaen-20-ol has a molecular weight of 1595.69 g/mol, XLogP of 11.23, 11 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;bis(16,17-dimethoxy-21-methyl-5,7-dioxa-11,21-diaza-24-azoniahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18,20(24)-nonaene);16,17-dimethoxy-21-methyl-5,7-dioxa-11,21,24-triazahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(13),2,4(8),9,11,14,16,18-octaen-20-ol is sourced from PubChem (CID 159840988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).