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

C38H25N6Na3O12S3 — CID 5464448

IUPACtrisodium;(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
SMILESCc1ccccc1N/N=C1/C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)C=C(S(=O)(=O)[O-])/C(=N/Nc3ccc5cc(S(=O)(=O)[O-])ccc5c3)C4=O)cc2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C38H28N6O12S3.3Na/c1-20-4-2-3-5-31(20)42-44-35-33(59(54,55)56)19-24-16-26(10-13-30(24)37(35)46)40-38(47)39-25-9-12-29-23(15-25)18-32(58(51,52)53)34(36(29)45)43-41-27-8-6-22-17-28(57(48,49)50)11-7-21(22)14-27;;;/h2-19,41-42H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3/b43-34-,44-35+;;;
InChIKeySXCBFSJDHHOSDB-PJULNIEISA-K
MW922.82 g/mol
LogP-4.19
Rot. Bonds9

About 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

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 (PubChem CID 5464448) has the molecular formula C38H25N6Na3O12S3 and a molecular weight of 922.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrisodium;(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
PubChem CID5464448
Molecular FormulaC38H25N6Na3O12S3
Molecular Weight922.82 g/mol
Exact Mass922.04
IUPAC Nametrisodium;(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
SMILESCc1ccccc1N/N=C1/C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)C=C(S(=O)(=O)[O-])/C(=N/Nc3ccc5cc(S(=O)(=O)[O-])ccc5c3)C4=O)cc2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C38H28N6O12S3.3Na/c1-20-4-2-3-5-31(20)42-44-35-33(59(54,55)56)19-24-16-26(10-13-30(24)37(35)46)40-38(47)39-25-9-12-29-23(15-25)18-32(58(51,52)53)34(36(29)45)43-41-27-8-6-22-17-28(57(48,49)50)11-7-21(22)14-27;;;/h2-19,41-42H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3/b43-34-,44-35+;;;
InChIKeySXCBFSJDHHOSDB-PJULNIEISA-K
XLogP-4.19
TPSA295.65 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.82
LogP ≤ 5-4.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1N/N=C1/C(=O)c2ccc(NC(=O)Nc3ccc4c(c3)C=C(S(=O)(=O)[O-])/C(=N/Nc3ccc5cc(S(=O)(=O)[O-])ccc5c3)C4=O)cc2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is SXCBFSJDHHOSDB-PJULNIEISA-K. The full InChI is InChI=1S/C38H28N6O12S3.3Na/c1-20-4-2-3-5-31(20)42-44-35-33(59(54,55)56)19-24-16-26(10-13-30(24)37(35)46)40-38(47)39-25-9-12-29-23(15-25)18-32(58(51,52)53)34(36(29)45)43-41-27-8-6-22-17-28(57(48,49)50)11-7-21(22)14-27;;;/h2-19,41-42H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3/b43-34-,44-35+;;;.
What are the key properties of 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?
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 has a molecular weight of 922.82 g/mol, XLogP of -4.19, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5464448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).