11,25-dimethyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate

C34H40F6N4O5 — CID 73354981

IUPAC11,25-dimethyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate
SMILESCc1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3cc(C)ccc32)NCCCCCN1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H36N4.2C2HF3O2.H2O/c1-23-9-11-29-25(21-23)27-13-19-33(29)17-7-4-8-18-34-20-14-28(32-16-6-3-5-15-31-27)26-22-24(2)10-12-30(26)34;2*3-2(4,5)1(6)7;/h9-14,19-22H,3-8,15-18H2,1-2H3;2*(H,6,7);1H2/b31-27+,32-28+;;;
InChIKeyPCCQQHMLBXTKGT-RDHYOIAFSA-N
MW698.71 g/mol
LogP3.84
Rot. Bonds

About 11,25-dimethyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate

11,25-dimethyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate (PubChem CID 73354981) has the molecular formula C34H40F6N4O5 and a molecular weight of 698.71 g/mol. Its IUPAC name is 11,25-dimethyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate.

Molecular Properties

Compound Name11,25-dimethyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate
PubChem CID73354981
Molecular FormulaC34H40F6N4O5
Molecular Weight698.71 g/mol
Exact Mass698.29
IUPAC Name11,25-dimethyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate
SMILESCc1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3cc(C)ccc32)NCCCCCN1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H36N4.2C2HF3O2.H2O/c1-23-9-11-29-25(21-23)27-13-19-33(29)17-7-4-8-18-34-20-14-28(32-16-6-3-5-15-31-27)26-22-24(2)10-12-30(26)34;2*3-2(4,5)1(6)7;/h9-14,19-22H,3-8,15-18H2,1-2H3;2*(H,6,7);1H2/b31-27+,32-28+;;;
InChIKeyPCCQQHMLBXTKGT-RDHYOIAFSA-N
XLogP3.84
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.71
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 11,25-dimethyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11,25-dimethyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate?
The IUPAC name of 11,25-dimethyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate (CID 73354981) is 11,25-dimethyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate.
What is the SMILES notation for 11,25-dimethyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate?
The canonical SMILES for 11,25-dimethyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate is Cc1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3cc(C)ccc32)NCCCCCN1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 11,25-dimethyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate?
The InChIKey is PCCQQHMLBXTKGT-RDHYOIAFSA-N. The full InChI is InChI=1S/C30H36N4.2C2HF3O2.H2O/c1-23-9-11-29-25(21-23)27-13-19-33(29)17-7-4-8-18-34-20-14-28(32-16-6-3-5-15-31-27)26-22-24(2)10-12-30(26)34;2*3-2(4,5)1(6)7;/h9-14,19-22H,3-8,15-18H2,1-2H3;2*(H,6,7);1H2/b31-27+,32-28+;;;.
What are the key properties of 11,25-dimethyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate?
11,25-dimethyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate has a molecular weight of 698.71 g/mol, XLogP of 3.84, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,25-dimethyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(28),7,9,11,13,22,24,26,29,31-decaene;bis(2,2,2-trifluoroacetate);hydrate is sourced from PubChem (CID 73354981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).