16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[11-(methylamino)-3-oxoundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate

C43H49N4O5- — CID 162793678

About 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[11-(methylamino)-3-oxoundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate

16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[11-(methylamino)-3-oxoundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate (PubChem CID 162793678) has the molecular formula C43H49N4O5- and a molecular weight of 701.89 g/mol. Its IUPAC name is 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[11-(methylamino)-3-oxoundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate.

Molecular Properties

• Compound Name: 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[11-(methylamino)-3-oxoundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
• PubChem CID: 162793678
• Molecular Formula: C43H49N4O5-
• Molecular Weight: 701.89 g/mol
• Exact Mass: 701.37
• IUPAC Name: 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[11-(methylamino)-3-oxoundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
• SMILES: CNCCCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)ccc43)c2)c1
• InChI: InChI=1S/C43H50N4O5/c1-46-22-7-5-3-2-4-6-10-33(48)16-12-29-14-19-40(50)42(26-29)52-24-21-30-13-18-39(49)37(25-30)36-28-41(51)35-20-23-47-38(35)11-8-9-31-27-32(43(44)45)15-17-34(31)36/h6,10,13-15,17-20,23,25-27,36,43,46,49-51H,2-5,7,11-12,16,21-22,24,28,44-45H2,1H3/p-1
• InChIKey: BDXYWRZEPPXSJO-UHFFFAOYSA-M
• XLogP: 5.72
• TPSA: 166.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.89
LogP ≤ 5	5.72
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': 'het-C-het_not_in_ring', '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 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[11-(methylamino)-3-oxoundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?

The IUPAC name of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[11-(methylamino)-3-oxoundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate (CID 162793678) is 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[11-(methylamino)-3-oxoundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate.

What is the SMILES notation for 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[11-(methylamino)-3-oxoundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?

The canonical SMILES for 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[11-(methylamino)-3-oxoundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate is CNCCCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)ccc43)c2)c1.

What is the InChIKey of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[11-(methylamino)-3-oxoundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?

The InChIKey is BDXYWRZEPPXSJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H50N4O5/c1-46-22-7-5-3-2-4-6-10-33(48)16-12-29-14-19-40(50)42(26-29)52-24-21-30-13-18-39(49)37(25-30)36-28-41(51)35-20-23-47-38(35)11-8-9-31-27-32(43(44)45)15-17-34(31)36/h6,10,13-15,17-20,23,25-27,36,43,46,49-51H,2-5,7,11-12,16,21-22,24,28,44-45H2,1H3/p-1.

What are the key properties of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[11-(methylamino)-3-oxoundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?

16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[11-(methylamino)-3-oxoundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate has a molecular weight of 701.89 g/mol, XLogP of 5.72, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[11-(methylamino)-3-oxoundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate is sourced from PubChem (CID 162793678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).