pentasodium;2-[[4-chloro-6-[[(7Z)-8-oxo-3,6-disulfonato-7-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-sulfonatobenzoate

C30H15ClN7Na5O15S4 — CID 20846326

About pentasodium;2-[[4-chloro-6-[[(7Z)-8-oxo-3,6-disulfonato-7-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-sulfonatobenzoate

pentasodium;2-[[4-chloro-6-[[(7Z)-8-oxo-3,6-disulfonato-7-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-sulfonatobenzoate (PubChem CID 20846326) has the molecular formula C30H15ClN7Na5O15S4 and a molecular weight of 992.15 g/mol. Its IUPAC name is pentasodium;2-[[4-chloro-6-[[(7Z)-8-oxo-3,6-disulfonato-7-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-sulfonatobenzoate.

Molecular Properties

• Compound Name: pentasodium;2-[[4-chloro-6-[[(7Z)-8-oxo-3,6-disulfonato-7-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-sulfonatobenzoate
• PubChem CID: 20846326
• Molecular Formula: C30H15ClN7Na5O15S4
• Molecular Weight: 992.15 g/mol
• Exact Mass: 990.87
• IUPAC Name: pentasodium;2-[[4-chloro-6-[[(7Z)-8-oxo-3,6-disulfonato-7-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-sulfonatobenzoate
• SMILES: O=C([O-])c1cc(S(=O)(=O)[O-])ccc1Nc1nc(Cl)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N/Nc2ccc4ccccc4c2S(=O)(=O)[O-])C(S(=O)(=O)[O-])=C3)n1.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C30H20ClN7O15S4.5Na/c31-28-34-29(32-19-8-6-15(54(42,43)44)11-18(19)27(40)41)36-30(35-28)33-21-12-16(55(45,46)47)9-14-10-22(56(48,49)50)24(25(39)23(14)21)38-37-20-7-5-13-3-1-2-4-17(13)26(20)57(51,52)53;;;;;/h1-12,37H,(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,32,33,34,35,36);;;;;/q;5*+1/p-5/b38-24+
• InChIKey: CUCXRZBPBNCSDN-VVIFSORBSA-I
• XLogP: -14.19
• TPSA: 373.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.15
LogP ≤ 5	-14.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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 pentasodium;2-[[4-chloro-6-[[(7Z)-8-oxo-3,6-disulfonato-7-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-sulfonatobenzoate?

The IUPAC name of pentasodium;2-[[4-chloro-6-[[(7Z)-8-oxo-3,6-disulfonato-7-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-sulfonatobenzoate (CID 20846326) is pentasodium;2-[[4-chloro-6-[[(7Z)-8-oxo-3,6-disulfonato-7-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-sulfonatobenzoate.

What is the SMILES notation for pentasodium;2-[[4-chloro-6-[[(7Z)-8-oxo-3,6-disulfonato-7-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-sulfonatobenzoate?

The canonical SMILES for pentasodium;2-[[4-chloro-6-[[(7Z)-8-oxo-3,6-disulfonato-7-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-sulfonatobenzoate is O=C([O-])c1cc(S(=O)(=O)[O-])ccc1Nc1nc(Cl)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)/C(=N/Nc2ccc4ccccc4c2S(=O)(=O)[O-])C(S(=O)(=O)[O-])=C3)n1.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;2-[[4-chloro-6-[[(7Z)-8-oxo-3,6-disulfonato-7-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-sulfonatobenzoate?

The InChIKey is CUCXRZBPBNCSDN-VVIFSORBSA-I. The full InChI is InChI=1S/C30H20ClN7O15S4.5Na/c31-28-34-29(32-19-8-6-15(54(42,43)44)11-18(19)27(40)41)36-30(35-28)33-21-12-16(55(45,46)47)9-14-10-22(56(48,49)50)24(25(39)23(14)21)38-37-20-7-5-13-3-1-2-4-17(13)26(20)57(51,52)53;;;;;/h1-12,37H,(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,32,33,34,35,36);;;;;/q;5*+1/p-5/b38-24+;;;;;.

What are the key properties of pentasodium;2-[[4-chloro-6-[[(7Z)-8-oxo-3,6-disulfonato-7-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-sulfonatobenzoate?

pentasodium;2-[[4-chloro-6-[[(7Z)-8-oxo-3,6-disulfonato-7-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-sulfonatobenzoate has a molecular weight of 992.15 g/mol, XLogP of -14.19, 11 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;2-[[4-chloro-6-[[(7Z)-8-oxo-3,6-disulfonato-7-[(1-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-sulfonatobenzoate is sourced from PubChem (CID 20846326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).