5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid

C28H24ClN9O13S4 — CID 90368985

About 5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid

5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 90368985) has the molecular formula C28H24ClN9O13S4 and a molecular weight of 858.27 g/mol. Its IUPAC name is 5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid
• PubChem CID: 90368985
• Molecular Formula: C28H24ClN9O13S4
• Molecular Weight: 858.27 g/mol
• Exact Mass: 857.01
• IUPAC Name: 5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid
• SMILES: NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)CCOS(=O)(=O)O)ccc3S(=O)(=O)O)n2)ccc1/N=N/c1cccc2c(S(=O)(=O)O)cccc12
• InChI: InChI=1S/C28H24ClN9O13S4/c29-25-34-27(36-28(35-25)33-22-14-16(8-10-24(22)54(45,46)47)52(40,41)12-11-51-55(48,49)50)31-15-7-9-20(21(13-15)32-26(30)39)38-37-19-5-1-4-18-17(19)3-2-6-23(18)53(42,43)44/h1-10,13-14H,11-12H2,(H3,30,32,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,31,33,34,35,36)/b38-37+
• InChIKey: QERAQWNHVKOOES-HEFFKOSUSA-N
• XLogP: 4.16
• TPSA: 349.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.27
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The IUPAC name of 5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid (CID 90368985) is 5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid is NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)CCOS(=O)(=O)O)ccc3S(=O)(=O)O)n2)ccc1/N=N/c1cccc2c(S(=O)(=O)O)cccc12.

What is the InChIKey of 5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The InChIKey is QERAQWNHVKOOES-HEFFKOSUSA-N. The full InChI is InChI=1S/C28H24ClN9O13S4/c29-25-34-27(36-28(35-25)33-22-14-16(8-10-24(22)54(45,46)47)52(40,41)12-11-51-55(48,49)50)31-15-7-9-20(21(13-15)32-26(30)39)38-37-19-5-1-4-18-17(19)3-2-6-23(18)53(42,43)44/h1-10,13-14H,11-12H2,(H3,30,32,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,31,33,34,35,36)/b38-37+.

What are the key properties of 5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid?

5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 858.27 g/mol, XLogP of 4.16, 14 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 90368985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).