(Z)-2-[(4-carbamoylphenyl)-diphenylphosphaniumyl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]ethenolate

C35H35N4O4PS — CID 177486372

About (Z)-2-[(4-carbamoylphenyl)-diphenylphosphaniumyl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]ethenolate

(Z)-2-[(4-carbamoylphenyl)-diphenylphosphaniumyl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]ethenolate (PubChem CID 177486372) has the molecular formula C35H35N4O4PS and a molecular weight of 638.73 g/mol. Its IUPAC name is (Z)-2-[(4-carbamoylphenyl)-diphenylphosphaniumyl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]ethenolate.

Molecular Properties

• Compound Name: (Z)-2-[(4-carbamoylphenyl)-diphenylphosphaniumyl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]ethenolate
• PubChem CID: 177486372
• Molecular Formula: C35H35N4O4PS
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.21
• IUPAC Name: (Z)-2-[(4-carbamoylphenyl)-diphenylphosphaniumyl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]ethenolate
• SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCN/C([O-])=C/[P+](c3ccccc3)(c3ccccc3)c3ccc(C(N)=O)cc3)cccc12
• InChI: InChI=1S/C35H35N4O4PS/c1-39(2)32-17-9-16-31-30(32)15-10-18-33(31)45(42,43)38-24-23-37-34(40)25-44(27-11-5-3-6-12-27,28-13-7-4-8-14-28)29-21-19-26(20-22-29)35(36)41/h3-22,25,37-38H,23-24H2,1-2H3,(H2-,36,40,41)/b34-25-
• InChIKey: LTXVHBDBHMVXTD-NQUVTRGKSA-N
• XLogP: 3.03
• TPSA: 127.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(4-carbamoylphenyl)-diphenylphosphaniumyl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]ethenolate?

The IUPAC name of (Z)-2-[(4-carbamoylphenyl)-diphenylphosphaniumyl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]ethenolate (CID 177486372) is (Z)-2-[(4-carbamoylphenyl)-diphenylphosphaniumyl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]ethenolate.

What is the SMILES notation for (Z)-2-[(4-carbamoylphenyl)-diphenylphosphaniumyl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]ethenolate?

The canonical SMILES for (Z)-2-[(4-carbamoylphenyl)-diphenylphosphaniumyl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]ethenolate is CN(C)c1cccc2c(S(=O)(=O)NCCN/C([O-])=C/[P+](c3ccccc3)(c3ccccc3)c3ccc(C(N)=O)cc3)cccc12.

What is the InChIKey of (Z)-2-[(4-carbamoylphenyl)-diphenylphosphaniumyl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]ethenolate?

The InChIKey is LTXVHBDBHMVXTD-NQUVTRGKSA-N. The full InChI is InChI=1S/C35H35N4O4PS/c1-39(2)32-17-9-16-31-30(32)15-10-18-33(31)45(42,43)38-24-23-37-34(40)25-44(27-11-5-3-6-12-27,28-13-7-4-8-14-28)29-21-19-26(20-22-29)35(36)41/h3-22,25,37-38H,23-24H2,1-2H3,(H2-,36,40,41)/b34-25-.

What are the key properties of (Z)-2-[(4-carbamoylphenyl)-diphenylphosphaniumyl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]ethenolate?

(Z)-2-[(4-carbamoylphenyl)-diphenylphosphaniumyl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]ethenolate has a molecular weight of 638.73 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[(4-carbamoylphenyl)-diphenylphosphaniumyl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethylamino]ethenolate is sourced from PubChem (CID 177486372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).