4-[[4-[C-hydroxy-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbonimidoyl]phenyl]carbamoylamino]-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]benzenecarboximidic acid

C49H36N6O23S6 — CID 136775318

About 4-[[4-[C-hydroxy-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbonimidoyl]phenyl]carbamoylamino]-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]benzenecarboximidic acid

4-[[4-[C-hydroxy-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbonimidoyl]phenyl]carbamoylamino]-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]benzenecarboximidic acid (PubChem CID 136775318) has the molecular formula C49H36N6O23S6 and a molecular weight of 1269.25 g/mol. Its IUPAC name is 4-[[4-[C-hydroxy-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbonimidoyl]phenyl]carbamoylamino]-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]benzenecarboximidic acid.

Molecular Properties

• Compound Name: 4-[[4-[C-hydroxy-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbonimidoyl]phenyl]carbamoylamino]-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]benzenecarboximidic acid
• PubChem CID: 136775318
• Molecular Formula: C49H36N6O23S6
• Molecular Weight: 1269.25 g/mol
• Exact Mass: 1268.02
• IUPAC Name: 4-[[4-[C-hydroxy-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbonimidoyl]phenyl]carbamoylamino]-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]benzenecarboximidic acid
• SMILES: O=C(Nc1ccc(/C(O)=N/c2ccc(C(=O)Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)cc2)cc1)Nc1ccc(/C(O)=N/c2ccc(C(=O)Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)cc2)cc1
• InChI: InChI=1S/C49H36N6O23S6/c56-45(50-31-9-1-27(2-10-31)47(58)54-39-21-35(79(61,62)63)17-29-19-37(81(67,68)69)23-41(43(29)39)83(73,74)75)25-5-13-33(14-6-25)52-49(60)53-34-15-7-26(8-16-34)46(57)51-32-11-3-28(4-12-32)48(59)55-40-22-36(80(64,65)66)18-30-20-38(82(70,71)72)24-42(44(30)40)84(76,77)78/h1-24H,(H,50,56)(H,51,57)(H,54,58)(H,55,59)(H2,52,53,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)
• InChIKey: YNLDEKOPBUJOFB-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 490.73 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1269.25
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[C-hydroxy-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbonimidoyl]phenyl]carbamoylamino]-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]benzenecarboximidic acid?

The IUPAC name of 4-[[4-[C-hydroxy-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbonimidoyl]phenyl]carbamoylamino]-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]benzenecarboximidic acid (CID 136775318) is 4-[[4-[C-hydroxy-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbonimidoyl]phenyl]carbamoylamino]-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]benzenecarboximidic acid.

What is the SMILES notation for 4-[[4-[C-hydroxy-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbonimidoyl]phenyl]carbamoylamino]-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]benzenecarboximidic acid?

The canonical SMILES for 4-[[4-[C-hydroxy-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbonimidoyl]phenyl]carbamoylamino]-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]benzenecarboximidic acid is O=C(Nc1ccc(/C(O)=N/c2ccc(C(=O)Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)cc2)cc1)Nc1ccc(/C(O)=N/c2ccc(C(=O)Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)cc2)cc1.

What is the InChIKey of 4-[[4-[C-hydroxy-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbonimidoyl]phenyl]carbamoylamino]-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]benzenecarboximidic acid?

The InChIKey is YNLDEKOPBUJOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N6O23S6/c56-45(50-31-9-1-27(2-10-31)47(58)54-39-21-35(79(61,62)63)17-29-19-37(81(67,68)69)23-41(43(29)39)83(73,74)75)25-5-13-33(14-6-25)52-49(60)53-34-15-7-26(8-16-34)46(57)51-32-11-3-28(4-12-32)48(59)55-40-22-36(80(64,65)66)18-30-20-38(82(70,71)72)24-42(44(30)40)84(76,77)78/h1-24H,(H,50,56)(H,51,57)(H,54,58)(H,55,59)(H2,52,53,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78).

What are the key properties of 4-[[4-[C-hydroxy-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbonimidoyl]phenyl]carbamoylamino]-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]benzenecarboximidic acid?

4-[[4-[C-hydroxy-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbonimidoyl]phenyl]carbamoylamino]-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]benzenecarboximidic acid has a molecular weight of 1269.25 g/mol, XLogP of 6.89, 16 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[C-hydroxy-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbonimidoyl]phenyl]carbamoylamino]-N-[4-[(3,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]benzenecarboximidic acid is sourced from PubChem (CID 136775318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).