(3Z)-5-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid

C33H28ClN7O16S5 — CID 90476255

About (3Z)-5-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid

(3Z)-5-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid (PubChem CID 90476255) has the molecular formula C33H28ClN7O16S5 and a molecular weight of 974.41 g/mol. Its IUPAC name is (3Z)-5-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: (3Z)-5-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid
• PubChem CID: 90476255
• Molecular Formula: C33H28ClN7O16S5
• Molecular Weight: 974.41 g/mol
• Exact Mass: 972.99
• IUPAC Name: (3Z)-5-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid
• SMILES: CCN(c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N/Nc2ccc4ccccc4c2S(=O)(=O)O)C(S(=O)(=O)O)=C3)n1
• InChI: InChI=1S/C33H28ClN7O16S5/c1-2-41(20-7-5-8-21(16-20)58(43,44)13-12-57-62(54,55)56)33-37-31(34)36-32(38-33)35-25-17-22(59(45,46)47)14-19-15-26(60(48,49)50)28(29(42)27(19)25)40-39-24-11-10-18-6-3-4-9-23(18)30(24)61(51,52)53/h3-11,14-17,39H,2,12-13H2,1H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,35,36,37,38)/b40-28+
• InChIKey: BILGMWDAQVWEFS-JFXHSDHMSA-N
• XLogP: 3.56
• TPSA: 356.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.41
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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 (3Z)-5-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid?

The IUPAC name of (3Z)-5-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid (CID 90476255) is (3Z)-5-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for (3Z)-5-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid?

The canonical SMILES for (3Z)-5-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid is CCN(c1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N/Nc2ccc4ccccc4c2S(=O)(=O)O)C(S(=O)(=O)O)=C3)n1.

What is the InChIKey of (3Z)-5-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid?

The InChIKey is BILGMWDAQVWEFS-JFXHSDHMSA-N. The full InChI is InChI=1S/C33H28ClN7O16S5/c1-2-41(20-7-5-8-21(16-20)58(43,44)13-12-57-62(54,55)56)33-37-31(34)36-32(38-33)35-25-17-22(59(45,46)47)14-19-15-26(60(48,49)50)28(29(42)27(19)25)40-39-24-11-10-18-6-3-4-9-23(18)30(24)61(51,52)53/h3-11,14-17,39H,2,12-13H2,1H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,35,36,37,38)/b40-28+.

What are the key properties of (3Z)-5-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid?

(3Z)-5-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid has a molecular weight of 974.41 g/mol, XLogP of 3.56, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-5-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[(1-sulfonaphthalen-2-yl)hydrazinylidene]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 90476255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).