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

C41H24N6Na4O15S4 — CID 90475253

IUPACtetrasodium;(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
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N\Nc1cccc3c(S(=O)(=O)[O-])cccc13)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N/Nc1cccc3c(S(=O)(=O)[O-])cccc13)C2=O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C41H28N6O15S4.4Na/c48-39-25-15-13-23(17-21(25)19-35(65(57,58)59)37(39)46-44-31-9-1-7-29-27(31)5-3-11-33(29)63(51,52)53)42-41(50)43-24-14-16-26-22(18-24)20-36(66(60,61)62)38(40(26)49)47-45-32-10-2-8-30-28(32)6-4-12-34(30)64(54,55)56;;;;/h1-20,44-45H,(H2,42,43,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4/b46-37-,47-38+;;;;
InChIKeyZCFYYFXMDGKKSV-SABNRPJBSA-J
MW1060.90 g/mol
LogP-7.44
Rot. Bonds10

About 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

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 (PubChem CID 90475253) has the molecular formula C41H24N6Na4O15S4 and a molecular weight of 1060.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetrasodium;(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
PubChem CID90475253
Molecular FormulaC41H24N6Na4O15S4
Molecular Weight1060.90 g/mol
Exact Mass1059.98
IUPAC Nametetrasodium;(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
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N\Nc1cccc3c(S(=O)(=O)[O-])cccc13)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N/Nc1cccc3c(S(=O)(=O)[O-])cccc13)C2=O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C41H28N6O15S4.4Na/c48-39-25-15-13-23(17-21(25)19-35(65(57,58)59)37(39)46-44-31-9-1-7-29-27(31)5-3-11-33(29)63(51,52)53)42-41(50)43-24-14-16-26-22(18-24)20-36(66(60,61)62)38(40(26)49)47-45-32-10-2-8-30-28(32)6-4-12-34(30)64(54,55)56;;;;/h1-20,44-45H,(H2,42,43,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4/b46-37-,47-38+;;;;
InChIKeyZCFYYFXMDGKKSV-SABNRPJBSA-J
XLogP-7.44
TPSA352.85 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.90
LogP ≤ 5-7.44
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

trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate
CID 11971349
(3E)-3-[(2-methoxyphenyl)hydrazinylidene]-4-oxo-7-[[(6E)-5-oxo-7-sulfo-6-[(4-sulfonaphthalen-1-yl)hydrazinylidene]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonic acid
CID 20844399
3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
CID 6815614
tetrasodium;3-[[4-[[4-[2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate
CID 57355016
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-[(2-hydroxyphenyl)hydrazinylidene]-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonic acid
CID 6912963
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
3-[(3-aminophenyl)hydrazinylidene]-7-[[6-[(3-aminophenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]amino]-4-oxonaphthalene-2-sulfonate
CID 6824354
(3Z)-7-[[(6Z)-6-[(4-acetamidophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2-sulfonic acid
CID 5474071
7-[(3-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate
CID 6815936
(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-[(4-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonate
CID 6784974

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N\Nc1cccc3c(S(=O)(=O)[O-])cccc13)C2=O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N/Nc1cccc3c(S(=O)(=O)[O-])cccc13)C2=O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is ZCFYYFXMDGKKSV-SABNRPJBSA-J. The full InChI is InChI=1S/C41H28N6O15S4.4Na/c48-39-25-15-13-23(17-21(25)19-35(65(57,58)59)37(39)46-44-31-9-1-7-29-27(31)5-3-11-33(29)63(51,52)53)42-41(50)43-24-14-16-26-22(18-24)20-36(66(60,61)62)38(40(26)49)47-45-32-10-2-8-30-28(32)6-4-12-34(30)64(54,55)56;;;;/h1-20,44-45H,(H2,42,43,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4/b46-37-,47-38+;;;;.
What are the key properties of 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?
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 has a molecular weight of 1060.90 g/mol, XLogP of -7.44, 10 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90475253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).