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

C28H20N2O14S4 — CID 21053518

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

3-[[4-[(4,8-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,5-disulfonic acid (PubChem CID 21053518) has the molecular formula C28H20N2O14S4 and a molecular weight of 736.74 g/mol. Its IUPAC name is 3-[[4-[(4,8-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[(4,8-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,5-disulfonic acid
• PubChem CID: 21053518
• Molecular Formula: C28H20N2O14S4
• Molecular Weight: 736.74 g/mol
• Exact Mass: 735.98
• IUPAC Name: 3-[[4-[(4,8-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,5-disulfonic acid
• SMILES: O=C(Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1)c1ccc(C(=O)Nc2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)cc1
• InChI: InChI=1S/C28H20N2O14S4/c31-27(29-17-11-21-19(25(13-17)47(39,40)41)3-1-5-23(21)45(33,34)35)15-7-9-16(10-8-15)28(32)30-18-12-22-20(26(14-18)48(42,43)44)4-2-6-24(22)46(36,37)38/h1-14H,(H,29,31)(H,30,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
• InChIKey: WOOXOFPJIQJUFI-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 275.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.74
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[(4,8-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,5-disulfonic acid (CID 21053518) is 3-[[4-[(4,8-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,5-disulfonic acid.

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

The canonical SMILES for 3-[[4-[(4,8-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,5-disulfonic acid is O=C(Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1)c1ccc(C(=O)Nc2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)cc1.

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

The InChIKey is WOOXOFPJIQJUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O14S4/c31-27(29-17-11-21-19(25(13-17)47(39,40)41)3-1-5-23(21)45(33,34)35)15-7-9-16(10-8-15)28(32)30-18-12-22-20(26(14-18)48(42,43)44)4-2-6-24(22)46(36,37)38/h1-14H,(H,29,31)(H,30,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44).

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

3-[[4-[(4,8-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,5-disulfonic acid has a molecular weight of 736.74 g/mol, XLogP of 3.48, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(4,8-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 21053518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).