bis(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene);hydrate

C34H40N6O — CID 53476253

IUPACbis(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene);hydrate
SMILESCN1CCN2c3ncccc3Cc3ccccc3C2C1.CN1CCN2c3ncccc3Cc3ccccc3C2C1.O
InChIInChI=1S/2C17H19N3.H2O/c2*1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20;/h2*2-8,16H,9-12H2,1H3;1H2
InChIKeyCKQWBUBEACSWKW-UHFFFAOYSA-N
MW548.74 g/mol
LogP4.13
Rot. Bonds

About bis(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene);hydrate

bis(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene);hydrate (PubChem CID 53476253) has the molecular formula C34H40N6O and a molecular weight of 548.74 g/mol. Its IUPAC name is bis(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene);hydrate.

Molecular Properties

Compound Namebis(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene);hydrate
PubChem CID53476253
Molecular FormulaC34H40N6O
Molecular Weight548.74 g/mol
Exact Mass548.33
IUPAC Namebis(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene);hydrate
SMILESCN1CCN2c3ncccc3Cc3ccccc3C2C1.CN1CCN2c3ncccc3Cc3ccccc3C2C1.O
InChIInChI=1S/2C17H19N3.H2O/c2*1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20;/h2*2-8,16H,9-12H2,1H3;1H2
InChIKeyCKQWBUBEACSWKW-UHFFFAOYSA-N
XLogP4.13
TPSA70.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.74
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene);hydrate?
The IUPAC name of bis(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene);hydrate (CID 53476253) is bis(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene);hydrate.
What is the SMILES notation for bis(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene);hydrate?
The canonical SMILES for bis(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene);hydrate is CN1CCN2c3ncccc3Cc3ccccc3C2C1.CN1CCN2c3ncccc3Cc3ccccc3C2C1.O.
What is the InChIKey of bis(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene);hydrate?
The InChIKey is CKQWBUBEACSWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H19N3.H2O/c2*1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20;/h2*2-8,16H,9-12H2,1H3;1H2.
What are the key properties of bis(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene);hydrate?
bis(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene);hydrate has a molecular weight of 548.74 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene);hydrate is sourced from PubChem (CID 53476253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).