18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile

C28H42N4O2 — CID 3408306

About 18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile

18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile (PubChem CID 3408306) has the molecular formula C28H42N4O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is 18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile.

Molecular Properties

• Compound Name: 18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
• PubChem CID: 3408306
• Molecular Formula: C28H42N4O2
• Molecular Weight: 466.67 g/mol
• Exact Mass: 466.33
• IUPAC Name: 18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
• SMILES: [H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(CCCCCCCCC)O3
• InChI: InChI=1S/C28H42N4O2/c1-2-3-4-5-8-12-15-18-24-26(20-29,21-30)27(22-31)23-17-14-11-9-6-7-10-13-16-19-28(23,33-24)34-25(27)32/h23-24,32H,2-19H2,1H3/b32-25+
• InChIKey: JNDHDKABEUWQPD-WGPBWIAQSA-N
• XLogP: 7.30
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.67
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?

The IUPAC name of 18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile (CID 3408306) is 18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile.

What is the SMILES notation for 18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?

The canonical SMILES for 18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile is [H]/N=C1/OC23CCCCCCCCCCC2C1(C#N)C(C#N)(C#N)C(CCCCCCCCC)O3.

What is the InChIKey of 18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?

The InChIKey is JNDHDKABEUWQPD-WGPBWIAQSA-N. The full InChI is InChI=1S/C28H42N4O2/c1-2-3-4-5-8-12-15-18-24-26(20-29,21-30)27(22-31)23-17-14-11-9-6-7-10-13-16-19-28(23,33-24)34-25(27)32/h23-24,32H,2-19H2,1H3/b32-25+.

What are the key properties of 18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile?

18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile has a molecular weight of 466.67 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-imino-15-nonyl-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile is sourced from PubChem (CID 3408306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).