tetrasodium;3-[(5-chloro-2,4-difluoro-1H-pyrimidin-6-ylidene)amino]-N-[8-oxido-6-sulfo-3-sulfonato-7-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]benzenecarboximidate

C31H15ClF2N6Na4O14S4 — CID 136830317

IUPACtetrasodium;3-[(5-chloro-2,4-difluoro-1H-pyrimidin-6-ylidene)amino]-N-[8-oxido-6-sulfo-3-sulfonato-7-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]benzenecarboximidate
SMILESO=S(=O)([O-])c1cc(/N=C(\[O-])c2cccc(/N=c3\[nH]c(F)nc(F)c3Cl)c2)c2c([O-])c(/N=N/c3ccc4c(S(=O)(=O)[O-])cccc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C31H19ClF2N6O14S4.4Na/c32-24-28(33)37-31(34)38-29(24)35-15-4-1-3-13(9-15)30(42)36-20-12-16(55(43,44)45)10-14-11-22(57(49,50)51)25(26(41)23(14)20)40-39-19-8-7-17-18(27(19)58(52,53)54)5-2-6-21(17)56(46,47)48;;;;/h1-12,41H,(H,36,42)(H,35,37,38)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b40-39+;;;;
InChIKeyKFZGCQOLFVUWBZ-RJOFBDMQSA-J
MW989.17 g/mol
LogP-8.87
Rot. Bonds9

About tetrasodium;3-[(5-chloro-2,4-difluoro-1H-pyrimidin-6-ylidene)amino]-N-[8-oxido-6-sulfo-3-sulfonato-7-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]benzenecarboximidate

tetrasodium;3-[(5-chloro-2,4-difluoro-1H-pyrimidin-6-ylidene)amino]-N-[8-oxido-6-sulfo-3-sulfonato-7-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]benzenecarboximidate (PubChem CID 136830317) has the molecular formula C31H15ClF2N6Na4O14S4 and a molecular weight of 989.17 g/mol. Its IUPAC name is tetrasodium;3-[(5-chloro-2,4-difluoro-1H-pyrimidin-6-ylidene)amino]-N-[8-oxido-6-sulfo-3-sulfonato-7-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]benzenecarboximidate.

Molecular Properties

Compound Nametetrasodium;3-[(5-chloro-2,4-difluoro-1H-pyrimidin-6-ylidene)amino]-N-[8-oxido-6-sulfo-3-sulfonato-7-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]benzenecarboximidate
PubChem CID136830317
Molecular FormulaC31H15ClF2N6Na4O14S4
Molecular Weight989.17 g/mol
Exact Mass987.88
IUPAC Nametetrasodium;3-[(5-chloro-2,4-difluoro-1H-pyrimidin-6-ylidene)amino]-N-[8-oxido-6-sulfo-3-sulfonato-7-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]benzenecarboximidate
SMILESO=S(=O)([O-])c1cc(/N=C(\[O-])c2cccc(/N=c3\[nH]c(F)nc(F)c3Cl)c2)c2c([O-])c(/N=N/c3ccc4c(S(=O)(=O)[O-])cccc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C31H19ClF2N6O14S4.4Na/c32-24-28(33)37-31(34)38-29(24)35-15-4-1-3-13(9-15)30(42)36-20-12-16(55(43,44)45)10-14-11-22(57(49,50)51)25(26(41)23(14)20)40-39-19-8-7-17-18(27(19)58(52,53)54)5-2-6-21(17)56(46,47)48;;;;/h1-12,41H,(H,36,42)(H,35,37,38)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b40-39+;;;;
InChIKeyKFZGCQOLFVUWBZ-RJOFBDMQSA-J
XLogP-8.87
TPSA347.38 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.17
LogP ≤ 5-8.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tetrasodium;3-[(5-chloro-2,4-difluoro-1H-pyrimidin-6-ylidene)amino]-N-[8-oxido-6-sulfo-3-sulfonato-7-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]benzenecarboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tetrasodium;5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-oxido-3-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate
CID 101285665
tetrasodium;2-[[8-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]benzoyl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzene-1,4-disulfonate
CID 170845440
hexasodium;4-[[8-[[4-[4-[[2-[7-[(4-carboxylatophenyl)diazenyl]-8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl]imino-6-chloro-1H-1,3,5-triazin-4-yl]amino]anilino]-6-chloro-1H-1,3,5-triazin-2-ylidene]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate
CID 136705280
copper;trisodium;7-[[3-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-oxidophenyl]diazenyl]-8-oxidonaphthalene-1,3,6-trisulfonate
CID 154734408
CID 137206206
CID 137206206
disodium;4-hydroxy-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 170839401
2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135466409
pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 102269175
tetrasodium;3-[(1,5-disulfonatonaphthalen-2-yl)diazenyl]-5-[[4-(3-ethenylsulfonylanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonate
CID 165360003
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102269739
dicopper;trisodium;8-oxido-7-[[2-oxido-4-[3-oxido-4-[(2-oxido-6-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate
CID 165361201

Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-[(5-chloro-2,4-difluoro-1H-pyrimidin-6-ylidene)amino]-N-[8-oxido-6-sulfo-3-sulfonato-7-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]benzenecarboximidate?
The IUPAC name of tetrasodium;3-[(5-chloro-2,4-difluoro-1H-pyrimidin-6-ylidene)amino]-N-[8-oxido-6-sulfo-3-sulfonato-7-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]benzenecarboximidate (CID 136830317) is tetrasodium;3-[(5-chloro-2,4-difluoro-1H-pyrimidin-6-ylidene)amino]-N-[8-oxido-6-sulfo-3-sulfonato-7-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]benzenecarboximidate.
What is the SMILES notation for tetrasodium;3-[(5-chloro-2,4-difluoro-1H-pyrimidin-6-ylidene)amino]-N-[8-oxido-6-sulfo-3-sulfonato-7-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]benzenecarboximidate?
The canonical SMILES for tetrasodium;3-[(5-chloro-2,4-difluoro-1H-pyrimidin-6-ylidene)amino]-N-[8-oxido-6-sulfo-3-sulfonato-7-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]benzenecarboximidate is O=S(=O)([O-])c1cc(/N=C(\[O-])c2cccc(/N=c3\[nH]c(F)nc(F)c3Cl)c2)c2c([O-])c(/N=N/c3ccc4c(S(=O)(=O)[O-])cccc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;3-[(5-chloro-2,4-difluoro-1H-pyrimidin-6-ylidene)amino]-N-[8-oxido-6-sulfo-3-sulfonato-7-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]benzenecarboximidate?
The InChIKey is KFZGCQOLFVUWBZ-RJOFBDMQSA-J. The full InChI is InChI=1S/C31H19ClF2N6O14S4.4Na/c32-24-28(33)37-31(34)38-29(24)35-15-4-1-3-13(9-15)30(42)36-20-12-16(55(43,44)45)10-14-11-22(57(49,50)51)25(26(41)23(14)20)40-39-19-8-7-17-18(27(19)58(52,53)54)5-2-6-21(17)56(46,47)48;;;;/h1-12,41H,(H,36,42)(H,35,37,38)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b40-39+;;;;.
What are the key properties of tetrasodium;3-[(5-chloro-2,4-difluoro-1H-pyrimidin-6-ylidene)amino]-N-[8-oxido-6-sulfo-3-sulfonato-7-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]benzenecarboximidate?
tetrasodium;3-[(5-chloro-2,4-difluoro-1H-pyrimidin-6-ylidene)amino]-N-[8-oxido-6-sulfo-3-sulfonato-7-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]benzenecarboximidate has a molecular weight of 989.17 g/mol, XLogP of -8.87, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;3-[(5-chloro-2,4-difluoro-1H-pyrimidin-6-ylidene)amino]-N-[8-oxido-6-sulfo-3-sulfonato-7-[(1-sulfo-5-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]benzenecarboximidate is sourced from PubChem (CID 136830317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).