1-amino-4-[4-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-(trinitroso-λ4-sulfanyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid

C33H25ClN10O10S3 — CID 142903191

About 1-amino-4-[4-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-(trinitroso-λ4-sulfanyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-[4-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-(trinitroso-λ4-sulfanyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 142903191) has the molecular formula C33H25ClN10O10S3 and a molecular weight of 853.28 g/mol. Its IUPAC name is 1-amino-4-[4-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-(trinitroso-λ4-sulfanyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

• Compound Name: 1-amino-4-[4-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-(trinitroso-λ4-sulfanyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid
• PubChem CID: 142903191
• Molecular Formula: C33H25ClN10O10S3
• Molecular Weight: 853.28 g/mol
• Exact Mass: 852.06
• IUPAC Name: 1-amino-4-[4-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-(trinitroso-λ4-sulfanyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid
• SMILES: C=CS(=O)(=O)c1cccc(N(CC)c2nc(Cl)nc(Nc3ccc(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)c(S(N=O)(N=O)N=O)c3)n2)c1
• InChI: InChI=1S/C33H25ClN10O10S3/c1-3-44(18-8-7-9-19(15-18)55(50,51)4-2)33-39-31(34)38-32(40-33)36-17-12-13-22(24(14-17)56(41-47,42-48)43-49)37-23-16-25(57(52,53)54)28(35)27-26(23)29(45)20-10-5-6-11-21(20)30(27)46/h4-16,37H,2-3,35H2,1H3,(H,52,53,54)(H,36,38,39,40)
• InChIKey: XOSSZYAIOOOPNB-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 302.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.28
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[4-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-(trinitroso-λ4-sulfanyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid?

The IUPAC name of 1-amino-4-[4-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-(trinitroso-λ4-sulfanyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid (CID 142903191) is 1-amino-4-[4-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-(trinitroso-λ4-sulfanyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid.

What is the SMILES notation for 1-amino-4-[4-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-(trinitroso-λ4-sulfanyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid?

The canonical SMILES for 1-amino-4-[4-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-(trinitroso-λ4-sulfanyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid is C=CS(=O)(=O)c1cccc(N(CC)c2nc(Cl)nc(Nc3ccc(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)c(S(N=O)(N=O)N=O)c3)n2)c1.

What is the InChIKey of 1-amino-4-[4-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-(trinitroso-λ4-sulfanyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid?

The InChIKey is XOSSZYAIOOOPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClN10O10S3/c1-3-44(18-8-7-9-19(15-18)55(50,51)4-2)33-39-31(34)38-32(40-33)36-17-12-13-22(24(14-17)56(41-47,42-48)43-49)37-23-16-25(57(52,53)54)28(35)27-26(23)29(45)20-10-5-6-11-21(20)30(27)46/h4-16,37H,2-3,35H2,1H3,(H,52,53,54)(H,36,38,39,40).

What are the key properties of 1-amino-4-[4-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-(trinitroso-λ4-sulfanyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid?

1-amino-4-[4-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-(trinitroso-λ4-sulfanyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 853.28 g/mol, XLogP of 6.90, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-4-[4-[[4-chloro-6-(3-ethenylsulfonyl-N-ethylanilino)-1,3,5-triazin-2-yl]amino]-2-(trinitroso-λ4-sulfanyl)anilino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 142903191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).