16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-(2-hydroxypropyl)-3-oxotetradec-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

C48H58N3O6- — CID 162793686

About 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-(2-hydroxypropyl)-3-oxotetradec-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-[9-(2-hydroxypropyl)-3-oxotetradec-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 162793686) has the molecular formula C48H58N3O6- and a molecular weight of 773.01 g/mol. Its IUPAC name is 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-(2-hydroxypropyl)-3-oxotetradec-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-[9-(2-hydroxypropyl)-3-oxotetradec-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: 162793686
• Molecular Formula: C48H58N3O6-
• Molecular Weight: 773.01 g/mol
• Exact Mass: 772.43
• IUPAC Name: 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-(2-hydroxypropyl)-3-oxotetradec-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: CCCCCC(CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)ccc43)c2)c1)CC(C)O
• InChI: InChI=1S/C48H59N3O6/c1-3-4-6-10-33(27-32(2)52)11-7-5-8-13-38(53)19-15-34-17-22-45(55)47(29-34)57-26-24-35-16-21-44(54)42(28-35)41-31-46(56)40-23-25-51-43(40)14-9-12-36-30-37(48(49)50)18-20-39(36)41/h8,13,16-18,20-23,25,28-30,32-33,41,48,52,54-56H,3-7,10-11,14-15,19,24,26-27,31,49-50H2,1-2H3/p-1
• InChIKey: XRTXKYNPCVNTTA-UHFFFAOYSA-M
• XLogP: 7.69
• TPSA: 174.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.01
LogP ≤ 5	7.69
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-[9-(2-hydroxypropyl)-3-oxotetradec-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-[9-(2-hydroxypropyl)-3-oxotetradec-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 162793686) is 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-(2-hydroxypropyl)-3-oxotetradec-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-[9-(2-hydroxypropyl)-3-oxotetradec-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-[9-(2-hydroxypropyl)-3-oxotetradec-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 CCCCCC(CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)ccc43)c2)c1)CC(C)O.

What is the InChIKey of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-(2-hydroxypropyl)-3-oxotetradec-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 XRTXKYNPCVNTTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H59N3O6/c1-3-4-6-10-33(27-32(2)52)11-7-5-8-13-38(53)19-15-34-17-22-45(55)47(29-34)57-26-24-35-16-21-44(54)42(28-35)41-31-46(56)40-23-25-51-43(40)14-9-12-36-30-37(48(49)50)18-20-39(36)41/h8,13,16-18,20-23,25,28-30,32-33,41,48,52,54-56H,3-7,10-11,14-15,19,24,26-27,31,49-50H2,1-2H3/p-1.

What are the key properties of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-(2-hydroxypropyl)-3-oxotetradec-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-[9-(2-hydroxypropyl)-3-oxotetradec-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 773.01 g/mol, XLogP of 7.69, 20 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-[9-(2-hydroxypropyl)-3-oxotetradec-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 162793686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).