tetrasodium;4-[(2Z)-2-[6-[[(6E)-6-[(2-methyl-4-sulfonatophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate

C35H22N6Na4O14S3 — CID 5484539

IUPACtetrasodium;4-[(2Z)-2-[6-[[(6E)-6-[(2-methyl-4-sulfonatophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
SMILESCc1cc(S(=O)(=O)[O-])ccc1N/N=C1\C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)C=C(S(=O)(=O)[O-])/C(=N\Nc3ccc(C(=O)[O-])cc3)C4=O)cc2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C35H26N6O14S3.4Na/c1-17-12-24(56(47,48)49)8-11-27(17)39-41-31-29(58(53,54)55)16-20-14-23(7-10-26(20)33(31)43)37-35(46)36-22-6-9-25-19(13-22)15-28(57(50,51)52)30(32(25)42)40-38-21-4-2-18(3-5-21)34(44)45;;;;/h2-16,38-39H,1H3,(H,44,45)(H2,36,37,46)(H,47,48,49)(H,50,51,52)(H,53,54,55);;;;/q;4*+1/p-4/b40-30+,41-31-;;;;
InChIKeyNHIDVVWMCAHSQR-LEZNQJJJSA-J
MW938.75 g/mol
LogP-9.98
Rot. Bonds10

About tetrasodium;4-[(2Z)-2-[6-[[(6E)-6-[(2-methyl-4-sulfonatophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate

tetrasodium;4-[(2Z)-2-[6-[[(6E)-6-[(2-methyl-4-sulfonatophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate (PubChem CID 5484539) has the molecular formula C35H22N6Na4O14S3 and a molecular weight of 938.75 g/mol. Its IUPAC name is tetrasodium;4-[(2Z)-2-[6-[[(6E)-6-[(2-methyl-4-sulfonatophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Nametetrasodium;4-[(2Z)-2-[6-[[(6E)-6-[(2-methyl-4-sulfonatophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
PubChem CID5484539
Molecular FormulaC35H22N6Na4O14S3
Molecular Weight938.75 g/mol
Exact Mass937.99
IUPAC Nametetrasodium;4-[(2Z)-2-[6-[[(6E)-6-[(2-methyl-4-sulfonatophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
SMILESCc1cc(S(=O)(=O)[O-])ccc1N/N=C1\C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)C=C(S(=O)(=O)[O-])/C(=N\Nc3ccc(C(=O)[O-])cc3)C4=O)cc2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C35H26N6O14S3.4Na/c1-17-12-24(56(47,48)49)8-11-27(17)39-41-31-29(58(53,54)55)16-20-14-23(7-10-26(20)33(31)43)37-35(46)36-22-6-9-25-19(13-22)15-28(57(50,51)52)30(32(25)42)40-38-21-4-2-18(3-5-21)34(44)45;;;;/h2-16,38-39H,1H3,(H,44,45)(H2,36,37,46)(H,47,48,49)(H,50,51,52)(H,53,54,55);;;;/q;4*+1/p-4/b40-30+,41-31-;;;;
InChIKeyNHIDVVWMCAHSQR-LEZNQJJJSA-J
XLogP-9.98
TPSA335.78 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.75
LogP ≤ 5-9.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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'}

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-[(2Z)-2-[6-[[(6E)-6-[(2-methyl-4-sulfonatophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate?
The IUPAC name of tetrasodium;4-[(2Z)-2-[6-[[(6E)-6-[(2-methyl-4-sulfonatophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate (CID 5484539) is tetrasodium;4-[(2Z)-2-[6-[[(6E)-6-[(2-methyl-4-sulfonatophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate.
What is the SMILES notation for tetrasodium;4-[(2Z)-2-[6-[[(6E)-6-[(2-methyl-4-sulfonatophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate?
The canonical SMILES for tetrasodium;4-[(2Z)-2-[6-[[(6E)-6-[(2-methyl-4-sulfonatophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate is Cc1cc(S(=O)(=O)[O-])ccc1N/N=C1\C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)C=C(S(=O)(=O)[O-])/C(=N\Nc3ccc(C(=O)[O-])cc3)C4=O)cc2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-[(2Z)-2-[6-[[(6E)-6-[(2-methyl-4-sulfonatophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate?
The InChIKey is NHIDVVWMCAHSQR-LEZNQJJJSA-J. The full InChI is InChI=1S/C35H26N6O14S3.4Na/c1-17-12-24(56(47,48)49)8-11-27(17)39-41-31-29(58(53,54)55)16-20-14-23(7-10-26(20)33(31)43)37-35(46)36-22-6-9-25-19(13-22)15-28(57(50,51)52)30(32(25)42)40-38-21-4-2-18(3-5-21)34(44)45;;;;/h2-16,38-39H,1H3,(H,44,45)(H2,36,37,46)(H,47,48,49)(H,50,51,52)(H,53,54,55);;;;/q;4*+1/p-4/b40-30+,41-31-;;;;.
What are the key properties of tetrasodium;4-[(2Z)-2-[6-[[(6E)-6-[(2-methyl-4-sulfonatophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate?
tetrasodium;4-[(2Z)-2-[6-[[(6E)-6-[(2-methyl-4-sulfonatophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate has a molecular weight of 938.75 g/mol, XLogP of -9.98, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-[(2Z)-2-[6-[[(6E)-6-[(2-methyl-4-sulfonatophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate is sourced from PubChem (CID 5484539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).