tetrasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2-sulfonate

C33H20N6Na4O15S4 — CID 6453407

IUPACtetrasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2-sulfonate
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N\Nc1ccc(S(=O)(=O)[O-])cc1)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N\Nc1ccc(S(=O)(=O)[O-])cc1)C2=O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C33H24N6O15S4.4Na/c40-31-25-11-5-21(13-17(25)15-27(57(49,50)51)29(31)38-36-19-1-7-23(8-2-19)55(43,44)45)34-33(42)35-22-6-12-26-18(14-22)16-28(58(52,53)54)30(32(26)41)39-37-20-3-9-24(10-4-20)56(46,47)48;;;;/h1-16,36-37H,(H2,34,35,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b38-29+,39-30+;;;;
InChIKeyITYNYYVTQJFOLC-CXTDOYTCSA-J
MW960.78 g/mol
LogP-9.74
Rot. Bonds10

About tetrasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2-sulfonate

tetrasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2-sulfonate (PubChem CID 6453407) has the molecular formula C33H20N6Na4O15S4 and a molecular weight of 960.78 g/mol. Its IUPAC name is tetrasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2-sulfonate.

Molecular Properties

Compound Nametetrasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2-sulfonate
PubChem CID6453407
Molecular FormulaC33H20N6Na4O15S4
Molecular Weight960.78 g/mol
Exact Mass959.95
IUPAC Nametetrasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2-sulfonate
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N\Nc1ccc(S(=O)(=O)[O-])cc1)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N\Nc1ccc(S(=O)(=O)[O-])cc1)C2=O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C33H24N6O15S4.4Na/c40-31-25-11-5-21(13-17(25)15-27(57(49,50)51)29(31)38-36-19-1-7-23(8-2-19)55(43,44)45)34-33(42)35-22-6-12-26-18(14-22)16-28(58(52,53)54)30(32(26)41)39-37-20-3-9-24(10-4-20)56(46,47)48;;;;/h1-16,36-37H,(H2,34,35,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b38-29+,39-30+;;;;
InChIKeyITYNYYVTQJFOLC-CXTDOYTCSA-J
XLogP-9.74
TPSA352.85 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.78
LogP ≤ 5-9.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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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Related Compounds

hexasodium;(3E)-4-oxo-7-[[(6E)-5-oxo-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate
CID 9571131
CI Direct red 23
CID 20843802
trisodium;4-[(2E)-2-[1-oxo-6-[[(6E)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
CID 20844315
sodium (3E)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
CID 54605154
sodium (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 54605905
trisodium;(3E)-7-[[(6Z)-6-[(2-methylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxo-3-[(6-sulfonatonaphthalen-2-yl)hydrazinylidene]naphthalene-2-sulfonate
CID 5464448
hexasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate
CID 5464587
disodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-(phenylhydrazinylidene)naphthalene-2-sulfonate
CID 5483145
disodium;(3E)-3-[(2,4-dimethylphenyl)hydrazinylidene]-7-[[(6Z)-6-[(2,4-dimethylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate
CID 5483416
disodium;(3E)-3-[(3-aminophenyl)hydrazinylidene]-7-[[(6Z)-6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate
CID 5483422
tetrasodium;(3Z)-7-anilino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
CID 5483425
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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2-sulfonate?
The IUPAC name of tetrasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2-sulfonate (CID 6453407) is tetrasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2-sulfonate.
What is the SMILES notation for tetrasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2-sulfonate?
The canonical SMILES for tetrasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2-sulfonate is O=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N\Nc1ccc(S(=O)(=O)[O-])cc1)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N\Nc1ccc(S(=O)(=O)[O-])cc1)C2=O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2-sulfonate?
The InChIKey is ITYNYYVTQJFOLC-CXTDOYTCSA-J. The full InChI is InChI=1S/C33H24N6O15S4.4Na/c40-31-25-11-5-21(13-17(25)15-27(57(49,50)51)29(31)38-36-19-1-7-23(8-2-19)55(43,44)45)34-33(42)35-22-6-12-26-18(14-22)16-28(58(52,53)54)30(32(26)41)39-37-20-3-9-24(10-4-20)56(46,47)48;;;;/h1-16,36-37H,(H2,34,35,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b38-29+,39-30+;;;;.
What are the key properties of tetrasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2-sulfonate?
tetrasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2-sulfonate has a molecular weight of 960.78 g/mol, XLogP of -9.74, 10 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;(3Z)-4-oxo-7-[[(6Z)-5-oxo-7-sulfonato-6-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]-3-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2-sulfonate is sourced from PubChem (CID 6453407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).