tetrasodium;4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate

C34H24N6Na4O14S4 — CID 24832074

IUPACtetrasodium;4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate
SMILESCc1cc(-c2ccc(NN=C3C=Cc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4C3=O)c(C)c2)ccc1NN=C1C=Cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2C1=O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4
InChIKeyKBNIFDASRCWYGC-UHFFFAOYSA-J
MW960.82 g/mol
LogP-9.88
Rot. Bonds9

About tetrasodium;4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate

tetrasodium;4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate (PubChem CID 24832074) has the molecular formula C34H24N6Na4O14S4 and a molecular weight of 960.82 g/mol. Its IUPAC name is tetrasodium;4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate.

Molecular Properties

Compound Nametetrasodium;4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate
PubChem CID24832074
Molecular FormulaC34H24N6Na4O14S4
Molecular Weight960.82 g/mol
Exact Mass959.98
IUPAC Nametetrasodium;4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate
SMILESCc1cc(-c2ccc(NN=C3C=Cc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4C3=O)c(C)c2)ccc1NN=C1C=Cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2C1=O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4
InChIKeyKBNIFDASRCWYGC-UHFFFAOYSA-J
XLogP-9.88
TPSA363.76 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.82
LogP ≤ 5-9.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate?
The IUPAC name of tetrasodium;4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate (CID 24832074) is tetrasodium;4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate.
What is the SMILES notation for tetrasodium;4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate?
The canonical SMILES for tetrasodium;4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate is Cc1cc(-c2ccc(NN=C3C=Cc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4C3=O)c(C)c2)ccc1NN=C1C=Cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2C1=O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate?
The InChIKey is KBNIFDASRCWYGC-UHFFFAOYSA-J. The full InChI is InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate?
tetrasodium;4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate has a molecular weight of 960.82 g/mol, XLogP of -9.88, 9 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-amino-6-[[4-[4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonate is sourced from PubChem (CID 24832074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).