5-ethyl-3-imino-6-nonylphenanthridin-8-amine

C₂₄H₃₃N₃ — CID 138400998

About 5-ethyl-3-imino-6-nonylphenanthridin-8-amine

5-ethyl-3-imino-6-nonylphenanthridin-8-amine (PubChem CID 138400998) has the molecular formula C₂₄H₃₃N₃ and a molecular weight of 363.55 g/mol. Its IUPAC name is 5-ethyl-3-imino-6-nonylphenanthridin-8-amine.

Molecular Properties

• Compound Name: 5-ethyl-3-imino-6-nonylphenanthridin-8-amine
• PubChem CID: 138400998
• Molecular Formula: C₂₄H₃₃N₃
• Molecular Weight: 363.55 g/mol
• Exact Mass: 363.27
• IUPAC Name: 5-ethyl-3-imino-6-nonylphenanthridin-8-amine
• SMILES: [H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCCCC)n(CC)c-2c1
• InChI: InChI=1S/C24H33N3/c1-3-5-6-7-8-9-10-11-23-22-16-18(25)12-14-20(22)21-15-13-19(26)17-24(21)27(23)4-2/h12-17,26H,3-11,25H2,1-2H3/b26-19+
• InChIKey: VWZQDLAKWFIQFF-LGUFXXKBSA-N
• XLogP: 6.12
• TPSA: 54.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.55
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-imino-6-nonylphenanthridin-8-amine?

The IUPAC name of 5-ethyl-3-imino-6-nonylphenanthridin-8-amine (CID 138400998) is 5-ethyl-3-imino-6-nonylphenanthridin-8-amine.

What is the SMILES notation for 5-ethyl-3-imino-6-nonylphenanthridin-8-amine?

The canonical SMILES for 5-ethyl-3-imino-6-nonylphenanthridin-8-amine is [H]/N=c1\ccc2c3ccc(N)cc3c(CCCCCCCCC)n(CC)c-2c1.

What is the InChIKey of 5-ethyl-3-imino-6-nonylphenanthridin-8-amine?

The InChIKey is VWZQDLAKWFIQFF-LGUFXXKBSA-N. The full InChI is InChI=1S/C24H33N3/c1-3-5-6-7-8-9-10-11-23-22-16-18(25)12-14-20(22)21-15-13-19(26)17-24(21)27(23)4-2/h12-17,26H,3-11,25H2,1-2H3/b26-19+.

What are the key properties of 5-ethyl-3-imino-6-nonylphenanthridin-8-amine?

5-ethyl-3-imino-6-nonylphenanthridin-8-amine has a molecular weight of 363.55 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-3-imino-6-nonylphenanthridin-8-amine is sourced from PubChem (CID 138400998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138400998 — identifiers, structure, computed properties (public domain)

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