8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid

C36H28N4O15S4 — CID 58091300

About 8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid

8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid (PubChem CID 58091300) has the molecular formula C36H28N4O15S4 and a molecular weight of 884.90 g/mol. Its IUPAC name is 8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid
• PubChem CID: 58091300
• Molecular Formula: C36H28N4O15S4
• Molecular Weight: 884.90 g/mol
• Exact Mass: 884.04
• IUPAC Name: 8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid
• SMILES: Cc1cc(S(=O)(=O)O)c2c(NC(=O)c3cccc(NC(=O)Nc4cccc(C(=O)Nc5ccc(S(=O)(=O)O)c6cccc(S(=O)(=O)O)c56)c4)c3)ccc(S(=O)(=O)O)c2c1
• InChI: InChI=1S/C36H28N4O15S4/c1-19-15-25-29(57(47,48)49)14-12-27(33(25)31(16-19)59(53,54)55)40-35(42)21-6-3-8-23(18-21)38-36(43)37-22-7-2-5-20(17-22)34(41)39-26-11-13-28(56(44,45)46)24-9-4-10-30(32(24)26)58(50,51)52/h2-18H,1H3,(H,39,41)(H,40,42)(H2,37,38,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
• InChIKey: SWLHDAFWMLNIGO-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 316.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	884.90
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid (CID 58091300) is 8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid.

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

The canonical SMILES for 8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid is Cc1cc(S(=O)(=O)O)c2c(NC(=O)c3cccc(NC(=O)Nc4cccc(C(=O)Nc5ccc(S(=O)(=O)O)c6cccc(S(=O)(=O)O)c56)c4)c3)ccc(S(=O)(=O)O)c2c1.

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

The InChIKey is SWLHDAFWMLNIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4O15S4/c1-19-15-25-29(57(47,48)49)14-12-27(33(25)31(16-19)59(53,54)55)40-35(42)21-6-3-8-23(18-21)38-36(43)37-22-7-2-5-20(17-22)34(41)39-26-11-13-28(56(44,45)46)24-9-4-10-30(32(24)26)58(50,51)52/h2-18H,1H3,(H,39,41)(H,40,42)(H2,37,38,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55).

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

8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid has a molecular weight of 884.90 g/mol, XLogP of 5.44, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid is sourced from PubChem (CID 58091300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).