(6Z)-4-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-5-oxo-6-[(5-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2-sulfonic acid

C30H22ClN7O7S2 — CID 122425185

About (6Z)-4-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-5-oxo-6-[(5-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2-sulfonic acid

(6Z)-4-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-5-oxo-6-[(5-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2-sulfonic acid (PubChem CID 122425185) has the molecular formula C30H22ClN7O7S2 and a molecular weight of 692.14 g/mol. Its IUPAC name is (6Z)-4-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-5-oxo-6-[(5-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: (6Z)-4-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-5-oxo-6-[(5-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2-sulfonic acid
• PubChem CID: 122425185
• Molecular Formula: C30H22ClN7O7S2
• Molecular Weight: 692.14 g/mol
• Exact Mass: 691.07
• IUPAC Name: (6Z)-4-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-5-oxo-6-[(5-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2-sulfonic acid
• SMILES: Cc1ccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4c3C(=O)/C(=N\Nc3ccc5c(S(=O)(=O)O)cccc5c3)C=C4)n2)cc1
• InChI: InChI=1S/C30H22ClN7O7S2/c1-16-5-8-19(9-6-16)32-29-34-28(31)35-30(36-29)33-24-15-21(46(40,41)42)14-18-7-12-23(27(39)26(18)24)38-37-20-10-11-22-17(13-20)3-2-4-25(22)47(43,44)45/h2-15,37H,1H3,(H,40,41,42)(H,43,44,45)(H2,32,33,34,35,36)/b38-23-
• InChIKey: MWCKCDUHXYHCFX-LRIZEKIPSA-N
• XLogP: 5.64
• TPSA: 212.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.14
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-4-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-5-oxo-6-[(5-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2-sulfonic acid?

The IUPAC name of (6Z)-4-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-5-oxo-6-[(5-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2-sulfonic acid (CID 122425185) is (6Z)-4-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-5-oxo-6-[(5-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2-sulfonic acid.

What is the SMILES notation for (6Z)-4-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-5-oxo-6-[(5-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2-sulfonic acid?

The canonical SMILES for (6Z)-4-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-5-oxo-6-[(5-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2-sulfonic acid is Cc1ccc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4c3C(=O)/C(=N\Nc3ccc5c(S(=O)(=O)O)cccc5c3)C=C4)n2)cc1.

What is the InChIKey of (6Z)-4-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-5-oxo-6-[(5-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2-sulfonic acid?

The InChIKey is MWCKCDUHXYHCFX-LRIZEKIPSA-N. The full InChI is InChI=1S/C30H22ClN7O7S2/c1-16-5-8-19(9-6-16)32-29-34-28(31)35-30(36-29)33-24-15-21(46(40,41)42)14-18-7-12-23(27(39)26(18)24)38-37-20-10-11-22-17(13-20)3-2-4-25(22)47(43,44)45/h2-15,37H,1H3,(H,40,41,42)(H,43,44,45)(H2,32,33,34,35,36)/b38-23-.

What are the key properties of (6Z)-4-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-5-oxo-6-[(5-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2-sulfonic acid?

(6Z)-4-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-5-oxo-6-[(5-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2-sulfonic acid has a molecular weight of 692.14 g/mol, XLogP of 5.64, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-4-[[4-chloro-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]-5-oxo-6-[(5-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2-sulfonic acid is sourced from PubChem (CID 122425185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).