ethane;9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-14-carbaldehyde;molecular iodine

C21H29I2NO3 — CID 162264568

About ethane;9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-14-carbaldehyde;molecular iodine

ethane;9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-14-carbaldehyde;molecular iodine (PubChem CID 162264568) has the molecular formula C21H29I2NO3 and a molecular weight of 597.28 g/mol. Its IUPAC name is ethane;9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-14-carbaldehyde;molecular iodine.

Molecular Properties

• Compound Name: ethane;9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-14-carbaldehyde;molecular iodine
• PubChem CID: 162264568
• Molecular Formula: C21H29I2NO3
• Molecular Weight: 597.28 g/mol
• Exact Mass: 597.02
• IUPAC Name: ethane;9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-14-carbaldehyde;molecular iodine
• SMILES: CC.COc1ccc2c3c1OC1CC(C=O)C=CC31CCN(C)C2C.II
• InChI: InChI=1S/C19H23NO3.C2H6.I2/c1-12-14-4-5-15(22-3)18-17(14)19(8-9-20(12)2)7-6-13(11-21)10-16(19)23-18;2*1-2/h4-7,11-13,16H,8-10H2,1-3H3;1-2H3
• InChIKey: ZZSKARGBTMAHFA-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.28
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-14-carbaldehyde;molecular iodine?

The IUPAC name of ethane;9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-14-carbaldehyde;molecular iodine (CID 162264568) is ethane;9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-14-carbaldehyde;molecular iodine.

What is the SMILES notation for ethane;9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-14-carbaldehyde;molecular iodine?

The canonical SMILES for ethane;9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-14-carbaldehyde;molecular iodine is CC.COc1ccc2c3c1OC1CC(C=O)C=CC31CCN(C)C2C.II.

What is the InChIKey of ethane;9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-14-carbaldehyde;molecular iodine?

The InChIKey is ZZSKARGBTMAHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3.C2H6.I2/c1-12-14-4-5-15(22-3)18-17(14)19(8-9-20(12)2)7-6-13(11-21)10-16(19)23-18;2*1-2/h4-7,11-13,16H,8-10H2,1-3H3;1-2H3;.

What are the key properties of ethane;9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-14-carbaldehyde;molecular iodine?

ethane;9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-14-carbaldehyde;molecular iodine has a molecular weight of 597.28 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;9-methoxy-4,5-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-14-carbaldehyde;molecular iodine is sourced from PubChem (CID 162264568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).