tetrasodium;2-[(2Z)-2-[6-[[(7Z)-1-amino-7-[(2-methoxycarbonylphenyl)hydrazinylidene]-8-oxo-4,6-disulfonatonaphthalen-2-yl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate

C35H21N7Na4O15S3 — CID 11205352

IUPACtetrasodium;2-[(2Z)-2-[6-[[(7Z)-1-amino-7-[(2-methoxycarbonylphenyl)hydrazinylidene]-8-oxo-4,6-disulfonatonaphthalen-2-yl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
SMILESCOC(=O)c1ccccc1N/N=C1/C(=O)c2c(N)c(/N=N/c3ccc4c(c3)C=C(S(=O)(=O)[O-])/C(=N\Nc3ccccc3C(=O)[O-])C4=O)cc(S(=O)(=O)[O-])c2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C35H25N7O15S3.4Na/c1-57-35(47)20-7-3-5-9-23(20)39-42-31-27(60(54,55)56)14-21-25(58(48,49)50)15-24(29(36)28(21)33(31)44)40-37-17-10-11-18-16(12-17)13-26(59(51,52)53)30(32(18)43)41-38-22-8-4-2-6-19(22)34(45)46;;;;/h2-15,38-39H,36H2,1H3,(H,45,46)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4/b40-37+,41-30+,42-31+;;;;
InChIKeyZKHRPFCDBUXTGT-IDPDSNSWSA-J
MW967.75 g/mol
LogP-10.14
Rot. Bonds11

About tetrasodium;2-[(2Z)-2-[6-[[(7Z)-1-amino-7-[(2-methoxycarbonylphenyl)hydrazinylidene]-8-oxo-4,6-disulfonatonaphthalen-2-yl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate

tetrasodium;2-[(2Z)-2-[6-[[(7Z)-1-amino-7-[(2-methoxycarbonylphenyl)hydrazinylidene]-8-oxo-4,6-disulfonatonaphthalen-2-yl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate (PubChem CID 11205352) has the molecular formula C35H21N7Na4O15S3 and a molecular weight of 967.75 g/mol. Its IUPAC name is tetrasodium;2-[(2Z)-2-[6-[[(7Z)-1-amino-7-[(2-methoxycarbonylphenyl)hydrazinylidene]-8-oxo-4,6-disulfonatonaphthalen-2-yl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Nametetrasodium;2-[(2Z)-2-[6-[[(7Z)-1-amino-7-[(2-methoxycarbonylphenyl)hydrazinylidene]-8-oxo-4,6-disulfonatonaphthalen-2-yl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
PubChem CID11205352
Molecular FormulaC35H21N7Na4O15S3
Molecular Weight967.75 g/mol
Exact Mass966.98
IUPAC Nametetrasodium;2-[(2Z)-2-[6-[[(7Z)-1-amino-7-[(2-methoxycarbonylphenyl)hydrazinylidene]-8-oxo-4,6-disulfonatonaphthalen-2-yl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
SMILESCOC(=O)c1ccccc1N/N=C1/C(=O)c2c(N)c(/N=N/c3ccc4c(c3)C=C(S(=O)(=O)[O-])/C(=N\Nc3ccccc3C(=O)[O-])C4=O)cc(S(=O)(=O)[O-])c2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C35H25N7O15S3.4Na/c1-57-35(47)20-7-3-5-9-23(20)39-42-31-27(60(54,55)56)14-21-25(58(48,49)50)15-24(29(36)28(21)33(31)44)40-37-17-10-11-18-16(12-17)13-26(59(51,52)53)30(32(18)43)41-38-22-8-4-2-6-19(22)34(45)46;;;;/h2-15,38-39H,36H2,1H3,(H,45,46)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4/b40-37+,41-30+,42-31+;;;;
InChIKeyZKHRPFCDBUXTGT-IDPDSNSWSA-J
XLogP-10.14
TPSA371.69 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.75
LogP ≤ 5-10.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

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'}

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[(2Z)-2-[6-[[(7Z)-1-amino-7-[(2-methoxycarbonylphenyl)hydrazinylidene]-8-oxo-4,6-disulfonatonaphthalen-2-yl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate?
The IUPAC name of tetrasodium;2-[(2Z)-2-[6-[[(7Z)-1-amino-7-[(2-methoxycarbonylphenyl)hydrazinylidene]-8-oxo-4,6-disulfonatonaphthalen-2-yl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate (CID 11205352) is tetrasodium;2-[(2Z)-2-[6-[[(7Z)-1-amino-7-[(2-methoxycarbonylphenyl)hydrazinylidene]-8-oxo-4,6-disulfonatonaphthalen-2-yl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate.
What is the SMILES notation for tetrasodium;2-[(2Z)-2-[6-[[(7Z)-1-amino-7-[(2-methoxycarbonylphenyl)hydrazinylidene]-8-oxo-4,6-disulfonatonaphthalen-2-yl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate?
The canonical SMILES for tetrasodium;2-[(2Z)-2-[6-[[(7Z)-1-amino-7-[(2-methoxycarbonylphenyl)hydrazinylidene]-8-oxo-4,6-disulfonatonaphthalen-2-yl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate is COC(=O)c1ccccc1N/N=C1/C(=O)c2c(N)c(/N=N/c3ccc4c(c3)C=C(S(=O)(=O)[O-])/C(=N\Nc3ccccc3C(=O)[O-])C4=O)cc(S(=O)(=O)[O-])c2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-[(2Z)-2-[6-[[(7Z)-1-amino-7-[(2-methoxycarbonylphenyl)hydrazinylidene]-8-oxo-4,6-disulfonatonaphthalen-2-yl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate?
The InChIKey is ZKHRPFCDBUXTGT-IDPDSNSWSA-J. The full InChI is InChI=1S/C35H25N7O15S3.4Na/c1-57-35(47)20-7-3-5-9-23(20)39-42-31-27(60(54,55)56)14-21-25(58(48,49)50)15-24(29(36)28(21)33(31)44)40-37-17-10-11-18-16(12-17)13-26(59(51,52)53)30(32(18)43)41-38-22-8-4-2-6-19(22)34(45)46;;;;/h2-15,38-39H,36H2,1H3,(H,45,46)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;/q;4*+1/p-4/b40-37+,41-30+,42-31+;;;;.
What are the key properties of tetrasodium;2-[(2Z)-2-[6-[[(7Z)-1-amino-7-[(2-methoxycarbonylphenyl)hydrazinylidene]-8-oxo-4,6-disulfonatonaphthalen-2-yl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate?
tetrasodium;2-[(2Z)-2-[6-[[(7Z)-1-amino-7-[(2-methoxycarbonylphenyl)hydrazinylidene]-8-oxo-4,6-disulfonatonaphthalen-2-yl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate has a molecular weight of 967.75 g/mol, XLogP of -10.14, 11 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-[(2Z)-2-[6-[[(7Z)-1-amino-7-[(2-methoxycarbonylphenyl)hydrazinylidene]-8-oxo-4,6-disulfonatonaphthalen-2-yl]diazenyl]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate is sourced from PubChem (CID 11205352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).