disodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate

C43H32N10Na2O14S4 — CID 57353129

IUPACdisodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate
SMILESCS(=O)(=O)c1ccc(O)c(NN=C2C(=O)c3ccc(Nc4nc(Nc5ccccc5)nc(Nc5ccc6c(c5)C=C(S(=O)(=O)[O-])C(=NNc5cc(S(C)(=O)=O)ccc5O)C6=O)n4)cc3C=C2S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C43H34N10O14S4.2Na/c1-68(58,59)27-10-14-33(54)31(20-27)50-52-37-35(70(62,63)64)18-22-16-25(8-12-29(22)39(37)56)45-42-47-41(44-24-6-4-3-5-7-24)48-43(49-42)46-26-9-13-30-23(17-26)19-36(71(65,66)67)38(40(30)57)53-51-32-21-28(69(2,60)61)11-15-34(32)55;;/h3-21,50-51,54-55H,1-2H3,(H,62,63,64)(H,65,66,67)(H3,44,45,46,47,48,49);;/q;2*+1/p-2
InChIKeyWOIMYDXJIJDCRI-UHFFFAOYSA-L
MW1087.03 g/mol
LogP-1.57
Rot. Bonds14

About disodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate

disodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate (PubChem CID 57353129) has the molecular formula C43H32N10Na2O14S4 and a molecular weight of 1087.03 g/mol. Its IUPAC name is disodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate
PubChem CID57353129
Molecular FormulaC43H32N10Na2O14S4
Molecular Weight1087.03 g/mol
Exact Mass1086.08
IUPAC Namedisodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate
SMILESCS(=O)(=O)c1ccc(O)c(NN=C2C(=O)c3ccc(Nc4nc(Nc5ccccc5)nc(Nc5ccc6c(c5)C=C(S(=O)(=O)[O-])C(=NNc5cc(S(C)(=O)=O)ccc5O)C6=O)n4)cc3C=C2S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIInChI=1S/C43H34N10O14S4.2Na/c1-68(58,59)27-10-14-33(54)31(20-27)50-52-37-35(70(62,63)64)18-22-16-25(8-12-29(22)39(37)56)45-42-47-41(44-24-6-4-3-5-7-24)48-43(49-42)46-26-9-13-30-23(17-26)19-36(71(65,66)67)38(40(30)57)53-51-32-21-28(69(2,60)61)11-15-34(32)55;;/h3-21,50-51,54-55H,1-2H3,(H,62,63,64)(H,65,66,67)(H3,44,45,46,47,48,49);;/q;2*+1/p-2
InChIKeyWOIMYDXJIJDCRI-UHFFFAOYSA-L
XLogP-1.57
TPSA380.82 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.03
LogP ≤ 5-1.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze disodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate with MolForge

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Related Compounds

3-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid
CID 6912963
tetrasodium;2-[[4-[[4-[(2Z)-2-(6-anilino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonate
CID 90471304
3-[(3-aminophenyl)hydrazinylidene]-7-[[6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate
CID 6824354
4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 6787698
trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate
CID 11971349
tetraazanium;cobalt;hydron;bis((3E)-3-[(2-hydroxy-5-nitrophenyl)hydrazinylidene]-4-oxo-7-(3-phosphonoanilino)naphthalene-2-sulfonic acid)
CID 90659673
3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
CID 6815614
tetrasodium;(3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(5-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(5-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate
CID 90475253
trisodium;2-[(2Z)-2-[6-[[4-[2-(6-benzamido-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylbenzoyl]amino]-1-oxo-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
CID 172966728
7-anilino-3-[[2-methoxy-4-[3-methoxy-4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonic acid
CID 6809843
(3E)-4-oxo-7-[[(6Z)-5-oxo-7-sulfo-6-[(6-sulfonaphthalen-2-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
CID 20845102
7-anilino-4-oxo-3-[[7-sulfo-4-[[6-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonic acid
CID 74083475

Frequently Asked Questions

What is the IUPAC name of disodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate?
The IUPAC name of disodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate (CID 57353129) is disodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate.
What is the SMILES notation for disodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate?
The canonical SMILES for disodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate is CS(=O)(=O)c1ccc(O)c(NN=C2C(=O)c3ccc(Nc4nc(Nc5ccccc5)nc(Nc5ccc6c(c5)C=C(S(=O)(=O)[O-])C(=NNc5cc(S(C)(=O)=O)ccc5O)C6=O)n4)cc3C=C2S(=O)(=O)[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate?
The InChIKey is WOIMYDXJIJDCRI-UHFFFAOYSA-L. The full InChI is InChI=1S/C43H34N10O14S4.2Na/c1-68(58,59)27-10-14-33(54)31(20-27)50-52-37-35(70(62,63)64)18-22-16-25(8-12-29(22)39(37)56)45-42-47-41(44-24-6-4-3-5-7-24)48-43(49-42)46-26-9-13-30-23(17-26)19-36(71(65,66)67)38(40(30)57)53-51-32-21-28(69(2,60)61)11-15-34(32)55;;/h3-21,50-51,54-55H,1-2H3,(H,62,63,64)(H,65,66,67)(H3,44,45,46,47,48,49);;/q;2*+1/p-2.
What are the key properties of disodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate?
disodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate has a molecular weight of 1087.03 g/mol, XLogP of -1.57, 14 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;7-[[4-anilino-6-[[6-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-3-[(2-hydroxy-5-methylsulfonylphenyl)hydrazinylidene]-4-oxonaphthalene-2-sulfonate is sourced from PubChem (CID 57353129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).