hydrogen phosphate;N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium)

C63H97N8O6PS — CID 139093639

About hydrogen phosphate;N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium)

hydrogen phosphate;N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium) (PubChem CID 139093639) has the molecular formula C63H97N8O6PS and a molecular weight of 1125.56 g/mol. Its IUPAC name is hydrogen phosphate;N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium).

Molecular Properties

• Compound Name: hydrogen phosphate;N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium)
• PubChem CID: 139093639
• Molecular Formula: C63H97N8O6PS
• Molecular Weight: 1125.56 g/mol
• Exact Mass: 1124.70
• IUPAC Name: hydrogen phosphate;N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium)
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1ccccc1)c1cc2cccc(NC(=S)Nc3cccc4cc(C(=O)Nc5ccccc5)[nH]c34)c2[nH]1.O=P([O-])([O-])O
• InChI: InChI=1S/C31H24N6O2S.2C16H36N.H3O4P/c38-29(32-21-11-3-1-4-12-21)25-17-19-9-7-15-23(27(19)34-25)36-31(40)37-24-16-8-10-20-18-26(35-28(20)24)30(39)33-22-13-5-2-6-14-22;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h1-18,34-35H,(H,32,38)(H,33,39)(H2,36,37,40);2*5-16H2,1-4H3;(H3,1,2,3,4)/q;2*+1;/p-2
• InChIKey: RYMKEYDNQIYQLD-UHFFFAOYSA-L
• XLogP: 14.78
• TPSA: 197.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.56
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hydrogen phosphate;N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium)?

The IUPAC name of hydrogen phosphate;N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium) (CID 139093639) is hydrogen phosphate;N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium).

What is the SMILES notation for hydrogen phosphate;N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium)?

The canonical SMILES for hydrogen phosphate;N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium) is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1ccccc1)c1cc2cccc(NC(=S)Nc3cccc4cc(C(=O)Nc5ccccc5)[nH]c34)c2[nH]1.O=P([O-])([O-])O.

What is the InChIKey of hydrogen phosphate;N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium)?

The InChIKey is RYMKEYDNQIYQLD-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H24N6O2S.2C16H36N.H3O4P/c38-29(32-21-11-3-1-4-12-21)25-17-19-9-7-15-23(27(19)34-25)36-31(40)37-24-16-8-10-20-18-26(35-28(20)24)30(39)33-22-13-5-2-6-14-22;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h1-18,34-35H,(H,32,38)(H,33,39)(H2,36,37,40);2*5-16H2,1-4H3;(H3,1,2,3,4)/q;2*+1;/p-2.

What are the key properties of hydrogen phosphate;N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium)?

hydrogen phosphate;N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium) has a molecular weight of 1125.56 g/mol, XLogP of 14.78, 30 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hydrogen phosphate;N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium) is sourced from PubChem (CID 139093639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).