7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid

C28H24ClN9O16S5 — CID 20726067

About 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid

7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid (PubChem CID 20726067) has the molecular formula C28H24ClN9O16S5 and a molecular weight of 938.33 g/mol. Its IUPAC name is 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid.

Molecular Properties

• Compound Name: 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
• PubChem CID: 20726067
• Molecular Formula: C28H24ClN9O16S5
• Molecular Weight: 938.33 g/mol
• Exact Mass: 936.96
• IUPAC Name: 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
• SMILES: NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)CCOS(=O)(=O)O)c3)n2)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(SOOO)cc2cc1S(=O)(=O)O
• InChI: InChI=1S/C28H24ClN9O16S5/c29-25-34-27(31-15-2-1-3-18(10-15)56(41,42)7-6-52-59(49,50)51)36-28(35-25)32-16-4-5-20(21(11-16)33-26(30)39)37-38-22-13-19-14(9-24(22)58(46,47)48)8-17(55-54-53-40)12-23(19)57(43,44)45/h1-5,8-13,40H,6-7H2,(H3,30,33,39)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,31,32,34,35,36)/b38-37+
• InChIKey: YCWYMQQIHBWSAJ-HEFFKOSUSA-N
• XLogP: 4.59
• TPSA: 387.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.33
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid?

The IUPAC name of 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid (CID 20726067) is 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid.

What is the SMILES notation for 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid?

The canonical SMILES for 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid is NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)CCOS(=O)(=O)O)c3)n2)ccc1/N=N/c1cc2c(S(=O)(=O)O)cc(SOOO)cc2cc1S(=O)(=O)O.

What is the InChIKey of 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid?

The InChIKey is YCWYMQQIHBWSAJ-HEFFKOSUSA-N. The full InChI is InChI=1S/C28H24ClN9O16S5/c29-25-34-27(31-15-2-1-3-18(10-15)56(41,42)7-6-52-59(49,50)51)36-28(35-25)32-16-4-5-20(21(11-16)33-26(30)39)37-38-22-13-19-14(9-24(22)58(46,47)48)8-17(55-54-53-40)12-23(19)57(43,44)45/h1-5,8-13,40H,6-7H2,(H3,30,33,39)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,31,32,34,35,36)/b38-37+.

What are the key properties of 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid?

7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid has a molecular weight of 938.33 g/mol, XLogP of 4.59, 17 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid is sourced from PubChem (CID 20726067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).