C27H38NO3PPdS+2 — CID 171371398

IUPAC—
SMILESCC(C)(C)[PH+](c1ccccc1)C(C)(C)C.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd+2]
InChIInChI=1S/C14H23P.C12H10N.CH4O3S.Pd/c1-13(2,3)15(14(4,5)6)12-10-8-7-9-11-12;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h7-11H,1-6H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p+1
InChIKeyVMYZUDAYDXWVPA-UHFFFAOYSA-O
MW594.07 g/mol
LogP6.36
Rot. Bonds2

About

(PubChem CID 171371398) has the molecular formula C27H38NO3PPdS+2 and a molecular weight of 594.07 g/mol.

Molecular Properties

Compound Name
PubChem CID171371398
Molecular FormulaC27H38NO3PPdS+2
Molecular Weight594.07 g/mol
Exact Mass593.13
IUPAC Name—
SMILESCC(C)(C)[PH+](c1ccccc1)C(C)(C)C.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd+2]
InChIInChI=1S/C14H23P.C12H10N.CH4O3S.Pd/c1-13(2,3)15(14(4,5)6)12-10-8-7-9-11-12;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h7-11H,1-6H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p+1
InChIKeyVMYZUDAYDXWVPA-UHFFFAOYSA-O
XLogP6.36
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.07
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ?
The IUPAC name of (CID 171371398) is not available.
What is the SMILES notation for ?
The canonical SMILES for is CC(C)(C)[PH+](c1ccccc1)C(C)(C)C.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd+2].
What is the InChIKey of ?
The InChIKey is VMYZUDAYDXWVPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H23P.C12H10N.CH4O3S.Pd/c1-13(2,3)15(14(4,5)6)12-10-8-7-9-11-12;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h7-11H,1-6H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p+1.
What are the key properties of ?
has a molecular weight of 594.07 g/mol, XLogP of 6.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for is sourced from PubChem (CID 171371398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).