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

C42H31N5O18S4 — CID 89248693

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

4-hydroxy-5-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid (PubChem CID 89248693) has the molecular formula C42H31N5O18S4 and a molecular weight of 1021.99 g/mol. Its IUPAC name is 4-hydroxy-5-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-hydroxy-5-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
• PubChem CID: 89248693
• Molecular Formula: C42H31N5O18S4
• Molecular Weight: 1021.99 g/mol
• Exact Mass: 1021.05
• IUPAC Name: 4-hydroxy-5-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)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)Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c1
• InChI: InChI=1S/C42H31N5O18S4/c48-35-19-31(68(60,61)62)15-24-13-29(66(54,55)56)17-33(37(24)35)46-40(51)22-5-1-7-26(10-22)43-39(50)21-4-2-8-27(11-21)44-42(53)45-28-9-3-6-23(12-28)41(52)47-34-18-30(67(57,58)59)14-25-16-32(69(63,64)65)20-36(49)38(25)34/h1-20,48-49H,(H,43,50)(H,46,51)(H,47,52)(H2,44,45,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)
• InChIKey: HGRZBZHWUUCCRY-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 386.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1021.99
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 4-hydroxy-5-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid (CID 89248693) is 4-hydroxy-5-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid.

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

The canonical SMILES for 4-hydroxy-5-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)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)Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c1.

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

The InChIKey is HGRZBZHWUUCCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N5O18S4/c48-35-19-31(68(60,61)62)15-24-13-29(66(54,55)56)17-33(37(24)35)46-40(51)22-5-1-7-26(10-22)43-39(50)21-4-2-8-27(11-21)44-42(53)45-28-9-3-6-23(12-28)41(52)47-34-18-30(67(57,58)59)14-25-16-32(69(63,64)65)20-36(49)38(25)34/h1-20,48-49H,(H,43,50)(H,46,51)(H,47,52)(H2,44,45,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65).

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

4-hydroxy-5-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid has a molecular weight of 1021.99 g/mol, XLogP of 5.79, 12 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-5-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 89248693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).