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

C30H28ClN9O16S5 — CID 58019283

About 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[N-ethyl-4-(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-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid (PubChem CID 58019283) has the molecular formula C30H28ClN9O16S5 and a molecular weight of 966.39 g/mol. Its IUPAC name is 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[N-ethyl-4-(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-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
• PubChem CID: 58019283
• Molecular Formula: C30H28ClN9O16S5
• Molecular Weight: 966.39 g/mol
• Exact Mass: 964.99
• IUPAC Name: 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
• SMILES: CCN(c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1)c1nc(Cl)nc(Nc2ccc(/N=N/c3cc4c(S(=O)(=O)O)cc(SOOO)cc4cc3S(=O)(=O)O)c(NC(N)=O)c2)n1
• InChI: InChI=1S/C30H28ClN9O16S5/c1-2-40(18-4-6-20(7-5-18)58(43,44)10-9-54-61(51,52)53)30-36-27(31)35-29(37-30)33-17-3-8-22(23(13-17)34-28(32)41)38-39-24-15-21-16(12-26(24)60(48,49)50)11-19(57-56-55-42)14-25(21)59(45,46)47/h3-8,11-15,42H,2,9-10H2,1H3,(H3,32,34,41)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,33,35,36,37)/b39-38+
• InChIKey: IYUQSHSIHRSNTK-YMZYAJTMSA-N
• XLogP: 5.00
• TPSA: 378.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	966.39
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	7
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-[N-ethyl-4-(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-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid (CID 58019283) is 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[N-ethyl-4-(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-[N-ethyl-4-(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-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid is CCN(c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1)c1nc(Cl)nc(Nc2ccc(/N=N/c3cc4c(S(=O)(=O)O)cc(SOOO)cc4cc3S(=O)(=O)O)c(NC(N)=O)c2)n1.

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

The InChIKey is IYUQSHSIHRSNTK-YMZYAJTMSA-N. The full InChI is InChI=1S/C30H28ClN9O16S5/c1-2-40(18-4-6-20(7-5-18)58(43,44)10-9-54-61(51,52)53)30-36-27(31)35-29(37-30)33-17-3-8-22(23(13-17)34-28(32)41)38-39-24-15-21-16(12-26(24)60(48,49)50)11-19(57-56-55-42)14-25(21)59(45,46)47/h3-8,11-15,42H,2,9-10H2,1H3,(H3,32,34,41)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,33,35,36,37)/b39-38+.

What are the key properties of 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[N-ethyl-4-(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-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid has a molecular weight of 966.39 g/mol, XLogP of 5.00, 18 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(carbamoylamino)-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid is sourced from PubChem (CID 58019283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).