ethane;3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-13-carbaldehyde

C22H30N4O — CID 172578737

About ethane;3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-13-carbaldehyde

ethane;3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-13-carbaldehyde (PubChem CID 172578737) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is ethane;3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-13-carbaldehyde.

Molecular Properties

• Compound Name: ethane;3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-13-carbaldehyde
• PubChem CID: 172578737
• Molecular Formula: C22H30N4O
• Molecular Weight: 366.51 g/mol
• Exact Mass: 366.24
• IUPAC Name: ethane;3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-13-carbaldehyde
• SMILES: CC.CC.CC.O=CN1Cc2ccccc2-c2n[nH]nc2-c2ccccc21
• InChI: InChI=1S/C16H12N4O.3C2H6/c21-10-20-9-11-5-1-2-6-12(11)15-16(18-19-17-15)13-7-3-4-8-14(13)20;3*1-2/h1-8,10H,9H2,(H,17,18,19);3*1-2H3
• InChIKey: BLKJGHIRGSHOLM-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.51
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-13-carbaldehyde?

The IUPAC name of ethane;3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-13-carbaldehyde (CID 172578737) is ethane;3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-13-carbaldehyde.

What is the SMILES notation for ethane;3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-13-carbaldehyde?

The canonical SMILES for ethane;3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-13-carbaldehyde is CC.CC.CC.O=CN1Cc2ccccc2-c2n[nH]nc2-c2ccccc21.

What is the InChIKey of ethane;3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-13-carbaldehyde?

The InChIKey is BLKJGHIRGSHOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O.3C2H6/c21-10-20-9-11-5-1-2-6-12(11)15-16(18-19-17-15)13-7-3-4-8-14(13)20;3*1-2/h1-8,10H,9H2,(H,17,18,19);3*1-2H3.

What are the key properties of ethane;3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-13-carbaldehyde?

ethane;3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-13-carbaldehyde has a molecular weight of 366.51 g/mol, XLogP of 5.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-13-carbaldehyde is sourced from PubChem (CID 172578737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).