4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid

C49H36N6O19S4 — CID 89248690

About 4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid

4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid (PubChem CID 89248690) has the molecular formula C49H36N6O19S4 and a molecular weight of 1141.12 g/mol. Its IUPAC name is 4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
• PubChem CID: 89248690
• Molecular Formula: C49H36N6O19S4
• Molecular Weight: 1141.12 g/mol
• Exact Mass: 1140.09
• IUPAC Name: 4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
• SMILES: O=C(Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c34)c2)c1)Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c34)c2)c1
• InChI: InChI=1S/C49H36N6O19S4/c56-41-23-37(77(69,70)71)19-29-17-35(75(63,64)65)21-39(43(29)41)54-47(60)27-7-1-9-31(13-27)50-45(58)25-5-3-11-33(15-25)52-49(62)53-34-12-4-6-26(16-34)46(59)51-32-10-2-8-28(14-32)48(61)55-40-22-36(76(66,67)68)18-30-20-38(78(72,73)74)24-42(57)44(30)40/h1-24,56-57H,(H,50,58)(H,51,59)(H,54,60)(H,55,61)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)
• InChIKey: VAXIZMOODLMCAZ-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 415.47 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1141.12
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid?

The IUPAC name of 4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid (CID 89248690) is 4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid is O=C(Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c34)c2)c1)Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c34)c2)c1.

What is the InChIKey of 4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid?

The InChIKey is VAXIZMOODLMCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N6O19S4/c56-41-23-37(77(69,70)71)19-29-17-35(75(63,64)65)21-39(43(29)41)54-47(60)27-7-1-9-31(13-27)50-45(58)25-5-3-11-33(15-25)52-49(62)53-34-12-4-6-26(16-34)46(59)51-32-10-2-8-28(14-32)48(61)55-40-22-36(76(66,67)68)18-30-20-38(78(72,73)74)24-42(57)44(30)40/h1-24,56-57H,(H,50,58)(H,51,59)(H,54,60)(H,55,61)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74).

What are the key properties of 4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid?

4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid has a molecular weight of 1141.12 g/mol, XLogP of 7.04, 14 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 89248690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).