5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine

C25H30N6 — CID 53265353

About 5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine

5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265353) has the molecular formula C25H30N6 and a molecular weight of 414.56 g/mol. Its IUPAC name is 5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

• Compound Name: 5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
• PubChem CID: 53265353
• Molecular Formula: C25H30N6
• Molecular Weight: 414.56 g/mol
• Exact Mass: 414.25
• IUPAC Name: 5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
• SMILES: CCCCCCn1c2ccccc2c2nnc(N/N=C/c3ccc(C(C)C)cc3)nc21
• InChI: InChI=1S/C25H30N6/c1-4-5-6-9-16-31-22-11-8-7-10-21(22)23-24(31)27-25(30-28-23)29-26-17-19-12-14-20(15-13-19)18(2)3/h7-8,10-15,17-18H,4-6,9,16H2,1-3H3,(H,27,29,30)/b26-17+
• InChIKey: QMWOUTLZKVOMOM-YZSQISJMSA-N
• XLogP: 6.13
• TPSA: 67.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.56
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?

The IUPAC name of 5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265353) is 5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine.

What is the SMILES notation for 5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?

The canonical SMILES for 5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine is CCCCCCn1c2ccccc2c2nnc(N/N=C/c3ccc(C(C)C)cc3)nc21.

What is the InChIKey of 5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?

The InChIKey is QMWOUTLZKVOMOM-YZSQISJMSA-N. The full InChI is InChI=1S/C25H30N6/c1-4-5-6-9-16-31-22-11-8-7-10-21(22)23-24(31)27-25(30-28-23)29-26-17-19-12-14-20(15-13-19)18(2)3/h7-8,10-15,17-18H,4-6,9,16H2,1-3H3,(H,27,29,30)/b26-17+.

What are the key properties of 5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine?

5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 414.56 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hexyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).