4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid

C18H17N5O10S3 — CID 20741797

About 4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid

4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid (PubChem CID 20741797) has the molecular formula C18H17N5O10S3 and a molecular weight of 559.56 g/mol. Its IUPAC name is 4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid
• PubChem CID: 20741797
• Molecular Formula: C18H17N5O10S3
• Molecular Weight: 559.56 g/mol
• Exact Mass: 559.01
• IUPAC Name: 4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid
• SMILES: CNc1ccc(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(SOOO)c23)c(NC(N)=O)c1
• InChI: InChI=1S/C18H17N5O10S3/c1-20-10-2-3-13(14(6-10)21-18(19)24)22-23-15-7-11(35(26,27)28)4-9-5-12(36(29,30)31)8-16(17(9)15)34-33-32-25/h2-8,20,25H,1H3,(H3,19,21,24)(H,26,27,28)(H,29,30,31)/b23-22+
• InChIKey: NWHLROXROZTNQP-GHVJWSGMSA-N
• XLogP: 3.71
• TPSA: 239.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	559.56
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid?

The IUPAC name of 4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid (CID 20741797) is 4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid is CNc1ccc(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(SOOO)c23)c(NC(N)=O)c1.

What is the InChIKey of 4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid?

The InChIKey is NWHLROXROZTNQP-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H17N5O10S3/c1-20-10-2-3-13(14(6-10)21-18(19)24)22-23-15-7-11(35(26,27)28)4-9-5-12(36(29,30)31)8-16(17(9)15)34-33-32-25/h2-8,20,25H,1H3,(H3,19,21,24)(H,26,27,28)(H,29,30,31)/b23-22+.

What are the key properties of 4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid?

4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid has a molecular weight of 559.56 g/mol, XLogP of 3.71, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(carbamoylamino)-4-(methylamino)phenyl]diazenyl]-5-(trioxidanylsulfanyl)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 20741797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).