19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate

C43H46N3O5- — CID 162794887

About 19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate

19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate (PubChem CID 162794887) has the molecular formula C43H46N3O5- and a molecular weight of 684.86 g/mol. Its IUPAC name is 19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate.

Molecular Properties

• Compound Name: 19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate
• PubChem CID: 162794887
• Molecular Formula: C43H46N3O5-
• Molecular Weight: 684.86 g/mol
• Exact Mass: 684.34
• IUPAC Name: 19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate
• SMILES: CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3CC([O-])=C4C=CN=C4CC#Cc4cc5c(cc43)CCNC5N)c2)c1
• InChI: InChI=1S/C43H47N3O5/c1-2-3-4-5-6-9-32(47)14-11-28-13-16-40(49)42(24-28)51-22-19-29-12-15-39(48)37(23-29)36-27-41(50)33-18-21-45-38(33)10-7-8-30-26-35-31(25-34(30)36)17-20-46-43(35)44/h6,9,12-13,15-16,18,21,23-26,36,43,46,48-50H,2-5,10-11,14,17,19-20,22,27,44H2,1H3/p-1
• InChIKey: MPWBVUAWZLLLDE-UHFFFAOYSA-M
• XLogP: 6.32
• TPSA: 140.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.86
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate?

The IUPAC name of 19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate (CID 162794887) is 19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate.

What is the SMILES notation for 19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate?

The canonical SMILES for 19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate is CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3CC([O-])=C4C=CN=C4CC#Cc4cc5c(cc43)CCNC5N)c2)c1.

What is the InChIKey of 19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate?

The InChIKey is MPWBVUAWZLLLDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H47N3O5/c1-2-3-4-5-6-9-32(47)14-11-28-13-16-40(49)42(24-28)51-22-19-29-12-15-39(48)37(23-29)36-27-41(50)33-18-21-45-38(33)10-7-8-30-26-35-31(25-34(30)36)17-20-46-43(35)44/h6,9,12-13,15-16,18,21,23-26,36,43,46,48-50H,2-5,10-11,14,17,19-20,22,27,44H2,1H3/p-1.

What are the key properties of 19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate?

19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate has a molecular weight of 684.86 g/mol, XLogP of 6.32, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(3-oxodec-4-enyl)phenoxy]ethyl]phenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5,7,9,14,20-hexaen-2-yn-10-olate is sourced from PubChem (CID 162794887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).