18-methyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene;bis(2,2,2-trifluoroacetate);hydrate

C33H38F6N4O5 — CID 73350513

IUPAC18-methyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene;bis(2,2,2-trifluoroacetate);hydrate
SMILESCC1CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NCC1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H34N4.2C2HF3O2.H2O/c1-23-13-17-30-26-15-21-32(28-11-5-3-9-24(26)28)19-7-2-8-20-33-22-16-27(31-18-14-23)25-10-4-6-12-29(25)33;2*3-2(4,5)1(6)7;/h3-6,9-12,15-16,21-23H,2,7-8,13-14,17-20H2,1H3;2*(H,6,7);1H2/b30-26-,31-27+;;;
InChIKeyATXBIUHBXIDBDL-NMBJDOLESA-N
MW684.68 g/mol
LogP3.46
Rot. Bonds

About 18-methyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene;bis(2,2,2-trifluoroacetate);hydrate

18-methyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene;bis(2,2,2-trifluoroacetate);hydrate (PubChem CID 73350513) has the molecular formula C33H38F6N4O5 and a molecular weight of 684.68 g/mol. Its IUPAC name is 18-methyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene;bis(2,2,2-trifluoroacetate);hydrate.

Molecular Properties

Compound Name18-methyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene;bis(2,2,2-trifluoroacetate);hydrate
PubChem CID73350513
Molecular FormulaC33H38F6N4O5
Molecular Weight684.68 g/mol
Exact Mass684.27
IUPAC Name18-methyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene;bis(2,2,2-trifluoroacetate);hydrate
SMILESCC1CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NCC1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H34N4.2C2HF3O2.H2O/c1-23-13-17-30-26-15-21-32(28-11-5-3-9-24(26)28)19-7-2-8-20-33-22-16-27(31-18-14-23)25-10-4-6-12-29(25)33;2*3-2(4,5)1(6)7;/h3-6,9-12,15-16,21-23H,2,7-8,13-14,17-20H2,1H3;2*(H,6,7);1H2/b30-26-,31-27+;;;
InChIKeyATXBIUHBXIDBDL-NMBJDOLESA-N
XLogP3.46
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.68
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 18-methyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene;bis(2,2,2-trifluoroacetate);hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-methyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene;bis(2,2,2-trifluoroacetate);hydrate?
The IUPAC name of 18-methyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene;bis(2,2,2-trifluoroacetate);hydrate (CID 73350513) is 18-methyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene;bis(2,2,2-trifluoroacetate);hydrate.
What is the SMILES notation for 18-methyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene;bis(2,2,2-trifluoroacetate);hydrate?
The canonical SMILES for 18-methyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene;bis(2,2,2-trifluoroacetate);hydrate is CC1CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NCC1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 18-methyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene;bis(2,2,2-trifluoroacetate);hydrate?
The InChIKey is ATXBIUHBXIDBDL-NMBJDOLESA-N. The full InChI is InChI=1S/C29H34N4.2C2HF3O2.H2O/c1-23-13-17-30-26-15-21-32(28-11-5-3-9-24(26)28)19-7-2-8-20-33-22-16-27(31-18-14-23)25-10-4-6-12-29(25)33;2*3-2(4,5)1(6)7;/h3-6,9-12,15-16,21-23H,2,7-8,13-14,17-20H2,1H3;2*(H,6,7);1H2/b30-26-,31-27+;;;.
What are the key properties of 18-methyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene;bis(2,2,2-trifluoroacetate);hydrate?
18-methyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene;bis(2,2,2-trifluoroacetate);hydrate has a molecular weight of 684.68 g/mol, XLogP of 3.46, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-15,21-diaza-1,7-diazoniapentacyclo[20.6.2.27,14.08,13.023,28]dotriaconta-1(29),7(32),8,10,12,14(31),22(30),23,25,27-decaene;bis(2,2,2-trifluoroacetate);hydrate is sourced from PubChem (CID 73350513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).