19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-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

C45H50N3O6- — CID 163087899

About 19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-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-(11-hydroxy-3-oxododec-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 163087899) has the molecular formula C45H50N3O6- and a molecular weight of 728.91 g/mol. Its IUPAC name is 19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-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-(11-hydroxy-3-oxododec-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: 163087899
• Molecular Formula: C45H50N3O6-
• Molecular Weight: 728.91 g/mol
• Exact Mass: 728.37
• IUPAC Name: 19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-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: CC(O)CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3CC([O-])=C4C=CN=C4CC#Cc4cc5c(cc43)CCNC5N)c2)c1
• InChI: InChI=1S/C45H51N3O6/c1-29(49)8-5-3-2-4-6-10-34(50)15-12-30-14-17-42(52)44(25-30)54-23-20-31-13-16-41(51)39(24-31)38-28-43(53)35-19-22-47-40(35)11-7-9-32-27-37-33(26-36(32)38)18-21-48-45(37)46/h6,10,13-14,16-17,19,22,24-27,29,38,45,48-49,51-53H,2-5,8,11-12,15,18,20-21,23,28,46H2,1H3/p-1
• InChIKey: TXBLEYUZPKFXQD-UHFFFAOYSA-M
• XLogP: 6.07
• TPSA: 160.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.91
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-(11-hydroxy-3-oxododec-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-(11-hydroxy-3-oxododec-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 163087899) is 19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-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-(11-hydroxy-3-oxododec-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-(11-hydroxy-3-oxododec-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 CC(O)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-(11-hydroxy-3-oxododec-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 TXBLEYUZPKFXQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H51N3O6/c1-29(49)8-5-3-2-4-6-10-34(50)15-12-30-14-17-42(52)44(25-30)54-23-20-31-13-16-41(51)39(24-31)38-28-43(53)35-19-22-47-40(35)11-7-9-32-27-37-33(26-36(32)38)18-21-48-45(37)46/h6,10,13-14,16-17,19,22,24-27,29,38,45,48-49,51-53H,2-5,8,11-12,15,18,20-21,23,28,46H2,1H3/p-1.

What are the key properties of 19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-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-(11-hydroxy-3-oxododec-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 728.91 g/mol, XLogP of 6.07, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 19-amino-12-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-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 163087899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).