tetrasodium;4-[[6-chloro-2-[(7Z)-8-oxo-7-[(1-sulfonaphthalen-2-yl)hydrazinylidene]-3,6-disulfonatonaphthalen-1-yl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-oxidobenzoate

C30H16ClN7Na4O13S3 — CID 170846401

About tetrasodium;4-[[6-chloro-2-[(7Z)-8-oxo-7-[(1-sulfonaphthalen-2-yl)hydrazinylidene]-3,6-disulfonatonaphthalen-1-yl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-oxidobenzoate

tetrasodium;4-[[6-chloro-2-[(7Z)-8-oxo-7-[(1-sulfonaphthalen-2-yl)hydrazinylidene]-3,6-disulfonatonaphthalen-1-yl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-oxidobenzoate (PubChem CID 170846401) has the molecular formula C30H16ClN7Na4O13S3 and a molecular weight of 906.11 g/mol. Its IUPAC name is tetrasodium;4-[[6-chloro-2-[(7Z)-8-oxo-7-[(1-sulfonaphthalen-2-yl)hydrazinylidene]-3,6-disulfonatonaphthalen-1-yl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-oxidobenzoate.

Molecular Properties

• Compound Name: tetrasodium;4-[[6-chloro-2-[(7Z)-8-oxo-7-[(1-sulfonaphthalen-2-yl)hydrazinylidene]-3,6-disulfonatonaphthalen-1-yl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-oxidobenzoate
• PubChem CID: 170846401
• Molecular Formula: C30H16ClN7Na4O13S3
• Molecular Weight: 906.11 g/mol
• Exact Mass: 904.92
• IUPAC Name: tetrasodium;4-[[6-chloro-2-[(7Z)-8-oxo-7-[(1-sulfonaphthalen-2-yl)hydrazinylidene]-3,6-disulfonatonaphthalen-1-yl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-oxidobenzoate
• SMILES: O=C([O-])c1ccc(/N=c2\nc(Cl)[nH]/c(=N/c3cc(S(=O)(=O)[O-])cc4c3C(=O)/C(=N/Nc3ccc5ccccc5c3S(=O)(=O)O)C(S(=O)(=O)[O-])=C4)[nH]2)cc1[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C30H20ClN7O13S3.4Na/c31-28-34-29(32-15-6-7-18(27(41)42)21(39)11-15)36-30(35-28)33-20-12-16(52(43,44)45)9-14-10-22(53(46,47)48)24(25(40)23(14)20)38-37-19-8-5-13-3-1-2-4-17(13)26(19)54(49,50)51;;;;/h1-12,37,39H,(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,32,33,34,35,36);;;;/q;4*+1/p-4/b38-24+
• InChIKey: OWPXTEJNLNGMRC-AOGSTKAMSA-J
• XLogP: -11.84
• TPSA: 342.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.11
LogP ≤ 5	-11.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 tetrasodium;4-[[6-chloro-2-[(7Z)-8-oxo-7-[(1-sulfonaphthalen-2-yl)hydrazinylidene]-3,6-disulfonatonaphthalen-1-yl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-oxidobenzoate?

The IUPAC name of tetrasodium;4-[[6-chloro-2-[(7Z)-8-oxo-7-[(1-sulfonaphthalen-2-yl)hydrazinylidene]-3,6-disulfonatonaphthalen-1-yl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-oxidobenzoate (CID 170846401) is tetrasodium;4-[[6-chloro-2-[(7Z)-8-oxo-7-[(1-sulfonaphthalen-2-yl)hydrazinylidene]-3,6-disulfonatonaphthalen-1-yl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-oxidobenzoate.

What is the SMILES notation for tetrasodium;4-[[6-chloro-2-[(7Z)-8-oxo-7-[(1-sulfonaphthalen-2-yl)hydrazinylidene]-3,6-disulfonatonaphthalen-1-yl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-oxidobenzoate?

The canonical SMILES for tetrasodium;4-[[6-chloro-2-[(7Z)-8-oxo-7-[(1-sulfonaphthalen-2-yl)hydrazinylidene]-3,6-disulfonatonaphthalen-1-yl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-oxidobenzoate is O=C([O-])c1ccc(/N=c2\nc(Cl)[nH]/c(=N/c3cc(S(=O)(=O)[O-])cc4c3C(=O)/C(=N/Nc3ccc5ccccc5c3S(=O)(=O)O)C(S(=O)(=O)[O-])=C4)[nH]2)cc1[O-].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;4-[[6-chloro-2-[(7Z)-8-oxo-7-[(1-sulfonaphthalen-2-yl)hydrazinylidene]-3,6-disulfonatonaphthalen-1-yl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-oxidobenzoate?

The InChIKey is OWPXTEJNLNGMRC-AOGSTKAMSA-J. The full InChI is InChI=1S/C30H20ClN7O13S3.4Na/c31-28-34-29(32-15-6-7-18(27(41)42)21(39)11-15)36-30(35-28)33-20-12-16(52(43,44)45)9-14-10-22(53(46,47)48)24(25(40)23(14)20)38-37-19-8-5-13-3-1-2-4-17(13)26(19)54(49,50)51;;;;/h1-12,37,39H,(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H2,32,33,34,35,36);;;;/q;4*+1/p-4/b38-24+;;;;.

What are the key properties of tetrasodium;4-[[6-chloro-2-[(7Z)-8-oxo-7-[(1-sulfonaphthalen-2-yl)hydrazinylidene]-3,6-disulfonatonaphthalen-1-yl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-oxidobenzoate?

tetrasodium;4-[[6-chloro-2-[(7Z)-8-oxo-7-[(1-sulfonaphthalen-2-yl)hydrazinylidene]-3,6-disulfonatonaphthalen-1-yl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-oxidobenzoate has a molecular weight of 906.11 g/mol, XLogP of -11.84, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;4-[[6-chloro-2-[(7Z)-8-oxo-7-[(1-sulfonaphthalen-2-yl)hydrazinylidene]-3,6-disulfonatonaphthalen-1-yl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-oxidobenzoate is sourced from PubChem (CID 170846401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).