Bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid

C₃₆H₅₀Cl₂N₂O₄S — CID 171686660

About Bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid

Bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid (PubChem CID 171686660) has the molecular formula C₃₆H₅₀Cl₂N₂O₄S and a molecular weight of 677.78 g/mol. Its IUPAC name is bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid.

Molecular Properties

• Compound Name: Bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid
• PubChem CID: 171686660
• Molecular Formula: C₃₆H₅₀Cl₂N₂O₄S
• Molecular Weight: 677.78 g/mol
• Exact Mass: 676.29
• IUPAC Name: bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid
• SMILES: CC(N)C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2.CC(N)C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2.O=S(=O)(O)O
• InChI: InChI=1S/2C18H24ClN.H2O4S/c2*1-12(20)17-7-13-6-14(8-17)10-18(9-13,11-17)15-2-4-16(19)5-3-15;1-5(2,3)4/h2*2-5,12-14H,6-11,20H2,1H3;(H2,1,2,3,4)
• InChIKey: JFCAGLJLJDYLHH-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 126.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.78
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid?

The IUPAC name of Bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid (CID 171686660) is bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid.

What is the SMILES notation for Bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid?

The canonical SMILES for Bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid is CC(N)C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2.CC(N)C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2.O=S(=O)(O)O.

What is the InChIKey of Bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid?

The InChIKey is JFCAGLJLJDYLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H24ClN.H2O4S/c2*1-12(20)17-7-13-6-14(8-17)10-18(9-13,11-17)15-2-4-16(19)5-3-15;1-5(2,3)4/h2*2-5,12-14H,6-11,20H2,1H3;(H2,1,2,3,4).

What are the key properties of Bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid?

Bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid has a molecular weight of 677.78 g/mol, XLogP of 8.40, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid is sourced from PubChem (CID 171686660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171686660 — identifiers, structure, computed properties (public domain)

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