4,18-dimethyl-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

C34H40F6N4O5 — CID 73350514

IUPAC4,18-dimethyl-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)CCC(C)CC[n+]2ccc(c3ccccc32)NCC1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H36N4.2C2HF3O2.H2O/c1-23-11-17-31-27-15-21-33(29-9-5-3-7-25(27)29)19-13-24(2)14-20-34-22-16-28(32-18-12-23)26-8-4-6-10-30(26)34;2*3-2(4,5)1(6)7;/h3-10,15-16,21-24H,11-14,17-20H2,1-2H3;2*(H,6,7);1H2/b31-27-,32-28+;;;
InChIKeySHCQPEVYWOXYFD-DGSANFMLSA-N
MW698.71 g/mol
LogP3.71
Rot. Bonds

About 4,18-dimethyl-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

4,18-dimethyl-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 73350514) has the molecular formula C34H40F6N4O5 and a molecular weight of 698.71 g/mol. Its IUPAC name is 4,18-dimethyl-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 Name4,18-dimethyl-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 CID73350514
Molecular FormulaC34H40F6N4O5
Molecular Weight698.71 g/mol
Exact Mass698.29
IUPAC Name4,18-dimethyl-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)CCC(C)CC[n+]2ccc(c3ccccc32)NCC1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H36N4.2C2HF3O2.H2O/c1-23-11-17-31-27-15-21-33(29-9-5-3-7-25(27)29)19-13-24(2)14-20-34-22-16-28(32-18-12-23)26-8-4-6-10-30(26)34;2*3-2(4,5)1(6)7;/h3-10,15-16,21-24H,11-14,17-20H2,1-2H3;2*(H,6,7);1H2/b31-27-,32-28+;;;
InChIKeySHCQPEVYWOXYFD-DGSANFMLSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,18-dimethyl-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 4,18-dimethyl-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 4,18-dimethyl-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 73350514) is 4,18-dimethyl-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 4,18-dimethyl-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 4,18-dimethyl-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)CCC(C)CC[n+]2ccc(c3ccccc32)NCC1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 4,18-dimethyl-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 SHCQPEVYWOXYFD-DGSANFMLSA-N. The full InChI is InChI=1S/C30H36N4.2C2HF3O2.H2O/c1-23-11-17-31-27-15-21-33(29-9-5-3-7-25(27)29)19-13-24(2)14-20-34-22-16-28(32-18-12-23)26-8-4-6-10-30(26)34;2*3-2(4,5)1(6)7;/h3-10,15-16,21-24H,11-14,17-20H2,1-2H3;2*(H,6,7);1H2/b31-27-,32-28+;;;.
What are the key properties of 4,18-dimethyl-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?
4,18-dimethyl-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 698.71 g/mol, XLogP of 3.71, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-dimethyl-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 73350514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).