6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid

C39H27N3O21S6 — CID 21053589

About 6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid

6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid (PubChem CID 21053589) has the molecular formula C39H27N3O21S6 and a molecular weight of 1066.05 g/mol. Its IUPAC name is 6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
• PubChem CID: 21053589
• Molecular Formula: C39H27N3O21S6
• Molecular Weight: 1066.05 g/mol
• Exact Mass: 1064.95
• IUPAC Name: 6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
• SMILES: O=C(Nc1ccc2c(S(=O)(=O)O)cc(SOOO)cc2c1)c1cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)c1
• InChI: InChI=1S/C39H27N3O21S6/c43-37(40-25-1-4-31-19(10-25)13-28(64-63-62-46)16-34(31)67(53,54)55)22-7-23(38(44)41-26-2-5-32-20(11-26)14-29(65(47,48)49)17-35(32)68(56,57)58)9-24(8-22)39(45)42-27-3-6-33-21(12-27)15-30(66(50,51)52)18-36(33)69(59,60)61/h1-18,46H,(H,40,43)(H,41,44)(H,42,45)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)
• InChIKey: RXKHSHCRJKYZMZ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 397.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1066.05
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid?

The IUPAC name of 6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid (CID 21053589) is 6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid.

What is the SMILES notation for 6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid?

The canonical SMILES for 6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid is O=C(Nc1ccc2c(S(=O)(=O)O)cc(SOOO)cc2c1)c1cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)c1.

What is the InChIKey of 6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid?

The InChIKey is RXKHSHCRJKYZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N3O21S6/c43-37(40-25-1-4-31-19(10-25)13-28(64-63-62-46)16-34(31)67(53,54)55)22-7-23(38(44)41-26-2-5-32-20(11-26)14-29(65(47,48)49)17-35(32)68(56,57)58)9-24(8-22)39(45)42-27-3-6-33-21(12-27)15-30(66(50,51)52)18-36(33)69(59,60)61/h1-18,46H,(H,40,43)(H,41,44)(H,42,45)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61).

What are the key properties of 6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid?

6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid has a molecular weight of 1066.05 g/mol, XLogP of 5.56, 14 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 21053589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).