9-benzylimino-3-hexyl-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol

C28H37NO2 — CID 56623263

About 9-benzylimino-3-hexyl-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol

9-benzylimino-3-hexyl-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol (PubChem CID 56623263) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 9-benzylimino-3-hexyl-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol.

Molecular Properties

• Compound Name: 9-benzylimino-3-hexyl-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol
• PubChem CID: 56623263
• Molecular Formula: C28H37NO2
• Molecular Weight: 419.61 g/mol
• Exact Mass: 419.28
• IUPAC Name: 9-benzylimino-3-hexyl-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol
• SMILES: CCCCCCc1cc(O)c2c(c1)OC(C)(C)C1CC/C(=N\Cc3ccccc3)CC21
• InChI: InChI=1S/C28H37NO2/c1-4-5-6-8-13-21-16-25(30)27-23-18-22(29-19-20-11-9-7-10-12-20)14-15-24(23)28(2,3)31-26(27)17-21/h7,9-12,16-17,23-24,30H,4-6,8,13-15,18-19H2,1-3H3/b29-22+
• InChIKey: QBZZAQHNASDDEY-QUPMIFSKSA-N
• XLogP: 7.21
• TPSA: 41.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.61
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-benzylimino-3-hexyl-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol?

The IUPAC name of 9-benzylimino-3-hexyl-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol (CID 56623263) is 9-benzylimino-3-hexyl-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol.

What is the SMILES notation for 9-benzylimino-3-hexyl-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol?

The canonical SMILES for 9-benzylimino-3-hexyl-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol is CCCCCCc1cc(O)c2c(c1)OC(C)(C)C1CC/C(=N\Cc3ccccc3)CC21.

What is the InChIKey of 9-benzylimino-3-hexyl-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol?

The InChIKey is QBZZAQHNASDDEY-QUPMIFSKSA-N. The full InChI is InChI=1S/C28H37NO2/c1-4-5-6-8-13-21-16-25(30)27-23-18-22(29-19-20-11-9-7-10-12-20)14-15-24(23)28(2,3)31-26(27)17-21/h7,9-12,16-17,23-24,30H,4-6,8,13-15,18-19H2,1-3H3/b29-22+.

What are the key properties of 9-benzylimino-3-hexyl-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol?

9-benzylimino-3-hexyl-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol has a molecular weight of 419.61 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzylimino-3-hexyl-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol is sourced from PubChem (CID 56623263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).