3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid

C25H37N2O3PS — CID 90218474

IUPAC3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3)CCCCC2)cn1
InChIInChI=1S/C25H37N2O3PS/c28-31(29,30)18-9-17-26-20-23-12-13-24(21-27-23)32-19-8-7-16-25(14-5-2-6-15-25)22-10-3-1-4-11-22/h1,3-4,10-13,21,26H,2,5-9,14-20H2,(H2,28,29,30)
InChIKeyJVXFOZKFBBXWNT-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.90
Rot. Bonds13

About 3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid

3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 90218474) has the molecular formula C25H37N2O3PS and a molecular weight of 476.62 g/mol. Its IUPAC name is 3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
PubChem CID90218474
Molecular FormulaC25H37N2O3PS
Molecular Weight476.62 g/mol
Exact Mass476.23
IUPAC Name3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3)CCCCC2)cn1
InChIInChI=1S/C25H37N2O3PS/c28-31(29,30)18-9-17-26-20-23-12-13-24(21-27-23)32-19-8-7-16-25(14-5-2-6-15-25)22-10-3-1-4-11-22/h1,3-4,10-13,21,26H,2,5-9,14-20H2,(H2,28,29,30)
InChIKeyJVXFOZKFBBXWNT-UHFFFAOYSA-N
XLogP5.90
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (CID 90218474) is 3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3)CCCCC2)cn1.
What is the InChIKey of 3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The InChIKey is JVXFOZKFBBXWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N2O3PS/c28-31(29,30)18-9-17-26-20-23-12-13-24(21-27-23)32-19-8-7-16-25(14-5-2-6-15-25)22-10-3-1-4-11-22/h1,3-4,10-13,21,26H,2,5-9,14-20H2,(H2,28,29,30).
What are the key properties of 3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?
3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 476.62 g/mol, XLogP of 5.90, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(1-phenylcyclohexyl)butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).