tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate

C40H23N7Na4O13S4 — CID 57355016

About tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate

tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate (PubChem CID 57355016) has the molecular formula C40H23N7Na4O13S4 and a molecular weight of 1029.89 g/mol. Its IUPAC name is tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate
• PubChem CID: 57355016
• Molecular Formula: C40H23N7Na4O13S4
• Molecular Weight: 1029.89 g/mol
• Exact Mass: 1028.98
• IUPAC Name: tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate
• SMILES: Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1ccc(/N=N/c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5cccc(S(=O)(=O)[O-])c5c4)c4ccccc34)c3cc(S(=O)(=O)[O-])ccc13)C2=O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C40H27N7O13S4.4Na/c41-22-8-10-25-21(16-22)17-38(64(58,59)60)39(40(25)48)47-46-34-14-15-35(30-20-24(61(49,50)51)9-11-28(30)34)45-44-33-13-12-32(26-4-1-2-5-27(26)33)43-42-23-18-31-29(37(19-23)63(55,56)57)6-3-7-36(31)62(52,53)54;;;;/h1-20,46H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4/b43-42+,45-44+,47-39?
• InChIKey: MNDHPVZVKKNDCW-UPQLHOQYSA-J
• XLogP: -5.16
• TPSA: 345.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.89
LogP ≤ 5	-5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate?

The IUPAC name of tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate (CID 57355016) is tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate.

What is the SMILES notation for tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate?

The canonical SMILES for tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate is Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1ccc(/N=N/c3ccc(/N=N/c4cc(S(=O)(=O)[O-])c5cccc(S(=O)(=O)[O-])c5c4)c4ccccc34)c3cc(S(=O)(=O)[O-])ccc13)C2=O.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate?

The InChIKey is MNDHPVZVKKNDCW-UPQLHOQYSA-J. The full InChI is InChI=1S/C40H27N7O13S4.4Na/c41-22-8-10-25-21(16-22)17-38(64(58,59)60)39(40(25)48)47-46-34-14-15-35(30-20-24(61(49,50)51)9-11-28(30)34)45-44-33-13-12-32(26-4-1-2-5-27(26)33)43-42-23-18-31-29(37(19-23)63(55,56)57)6-3-7-36(31)62(52,53)54;;;;/h1-20,46H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4/b43-42+,45-44+,47-39?;;;;.

What are the key properties of tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate?

tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate has a molecular weight of 1029.89 g/mol, XLogP of -5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate is sourced from PubChem (CID 57355016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).