trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate

C31H19N4Na3O12S3 — CID 11971349

IUPACtrisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N/Nc1ccc(S(=O)(=O)[O-])c3ccccc13)C2=O)Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C31H22N4O12S3.3Na/c36-26-15-20(48(39,40)41)13-16-11-18(5-7-21(16)26)32-31(38)33-19-6-8-22-17(12-19)14-28(50(45,46)47)29(30(22)37)35-34-25-9-10-27(49(42,43)44)24-4-2-1-3-23(24)25;;;/h1-15,34,36H,(H2,32,33,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3/b35-29-;;;
InChIKeyXCMUOPXIWLDDKC-NOMWSUSKSA-K
MW804.68 g/mol
LogP-5.29
Rot. Bonds7

About trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate

trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate (PubChem CID 11971349) has the molecular formula C31H19N4Na3O12S3 and a molecular weight of 804.68 g/mol. Its IUPAC name is trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate.

Molecular Properties

Compound Nametrisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate
PubChem CID11971349
Molecular FormulaC31H19N4Na3O12S3
Molecular Weight804.68 g/mol
Exact Mass803.99
IUPAC Nametrisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate
SMILESO=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N/Nc1ccc(S(=O)(=O)[O-])c3ccccc13)C2=O)Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+]
InChIInChI=1S/C31H22N4O12S3.3Na/c36-26-15-20(48(39,40)41)13-16-11-18(5-7-21(16)26)32-31(38)33-19-6-8-22-17(12-19)14-28(50(45,46)47)29(30(22)37)35-34-25-9-10-27(49(42,43)44)24-4-2-1-3-23(24)25;;;/h1-15,34,36H,(H2,32,33,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3/b35-29-;;;
InChIKeyXCMUOPXIWLDDKC-NOMWSUSKSA-K
XLogP-5.29
TPSA274.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.68
LogP ≤ 5-5.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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

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
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
4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid
CID 6335455
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
(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
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
(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
3-[2-[1-oxo-6-[[5-oxo-6-(phenylhydrazinylidene)-7-sulfonatonaphthalen-2-yl]carbamoylamino]-3-sulfonatonaphthalen-2-ylidene]hydrazinyl]benzoate
CID 6815614
4-[[4-[2-(6-anilino-1-oxo-3-sulfonaphthalen-2-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 6787698
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
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
2-[[4-[[4-[(2Z)-2-(6-anilino-2-oxo-3-sulfonaphthalen-1-ylidene)hydrazinyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 6328080

Frequently Asked Questions

What is the IUPAC name of trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate?
The IUPAC name of trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate (CID 11971349) is trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate.
What is the SMILES notation for trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate?
The canonical SMILES for trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate is O=C(Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])/C(=N/Nc1ccc(S(=O)(=O)[O-])c3ccccc13)C2=O)Nc1ccc2c(O)cc(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate?
The InChIKey is XCMUOPXIWLDDKC-NOMWSUSKSA-K. The full InChI is InChI=1S/C31H22N4O12S3.3Na/c36-26-15-20(48(39,40)41)13-16-11-18(5-7-21(16)26)32-31(38)33-19-6-8-22-17(12-19)14-28(50(45,46)47)29(30(22)37)35-34-25-9-10-27(49(42,43)44)24-4-2-1-3-23(24)25;;;/h1-15,34,36H,(H2,32,33,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3/b35-29-;;;.
What are the key properties of trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate?
trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate has a molecular weight of 804.68 g/mol, XLogP of -5.29, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(3E)-7-[(5-hydroxy-7-sulfonatonaphthalen-2-yl)carbamoylamino]-4-oxo-3-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-2-sulfonate is sourced from PubChem (CID 11971349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).