1-amino-4-[4-[[4-chloro-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

C30H21ClN6O11S3 — CID 159193181

About 1-amino-4-[4-[[4-chloro-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-[4-[[4-chloro-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 159193181) has the molecular formula C30H21ClN6O11S3 and a molecular weight of 773.18 g/mol. Its IUPAC name is 1-amino-4-[4-[[4-chloro-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

• Compound Name: 1-amino-4-[4-[[4-chloro-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
• PubChem CID: 159193181
• Molecular Formula: C30H21ClN6O11S3
• Molecular Weight: 773.18 g/mol
• Exact Mass: 772.01
• IUPAC Name: 1-amino-4-[4-[[4-chloro-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
• SMILES: Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Cc4ccc(S(=O)(=O)O)cc4)n3)cc2S(=O)(=O)O)c2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C30H21ClN6O11S3/c31-29-35-23(11-14-5-8-16(9-6-14)49(40,41)42)36-30(37-29)33-15-7-10-19(21(12-15)50(43,44)45)34-20-13-22(51(46,47)48)26(32)25-24(20)27(38)17-3-1-2-4-18(17)28(25)39/h1-10,12-13,34H,11,32H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,33,35,36,37)
• InChIKey: KOIOZMSABRIOOS-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 286.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.18
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?

The IUPAC name of 1-amino-4-[4-[[4-chloro-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid (CID 159193181) is 1-amino-4-[4-[[4-chloro-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid.

What is the SMILES notation for 1-amino-4-[4-[[4-chloro-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?

The canonical SMILES for 1-amino-4-[4-[[4-chloro-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Cc4ccc(S(=O)(=O)O)cc4)n3)cc2S(=O)(=O)O)c2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of 1-amino-4-[4-[[4-chloro-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?

The InChIKey is KOIOZMSABRIOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClN6O11S3/c31-29-35-23(11-14-5-8-16(9-6-14)49(40,41)42)36-30(37-29)33-15-7-10-19(21(12-15)50(43,44)45)34-20-13-22(51(46,47)48)26(32)25-24(20)27(38)17-3-1-2-4-18(17)28(25)39/h1-10,12-13,34H,11,32H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,33,35,36,37).

What are the key properties of 1-amino-4-[4-[[4-chloro-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?

1-amino-4-[4-[[4-chloro-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 773.18 g/mol, XLogP of 3.70, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-4-[4-[[4-chloro-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 159193181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).