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

C36H50Cl2N2O4S — CID 171686660

IUPACbis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid
SMILESCC(N)C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2.CC(N)C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2.O=S(=O)(O)O
InChIInChI=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)
InChIKeyJFCAGLJLJDYLHH-UHFFFAOYSA-N
MW677.78 g/mol
LogP8.40
Rot. Bonds4

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 Namebis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid
PubChem CID171686660
Molecular FormulaC36H50Cl2N2O4S
Molecular Weight677.78 g/mol
Exact Mass676.29
IUPAC Namebis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid
SMILESCC(N)C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2.CC(N)C12CC3CC(CC(c4ccc(Cl)cc4)(C3)C1)C2.O=S(=O)(O)O
InChIInChI=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)
InChIKeyJFCAGLJLJDYLHH-UHFFFAOYSA-N
XLogP8.40
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.78
LogP ≤ 58.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).