disodium;N-[7-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]benzenecarboximidate

C35H29N3Na2O9S2 — CID 102269301

IUPACdisodium;N-[7-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]benzenecarboximidate
SMILESO=S(=O)(O)c1cc(/N=C(\[O-])c2ccccc2)c2c([O-])c(/N=N/c3ccccc3Oc3ccccc3C3CCCCC3)c(S(=O)(=O)O)cc2c1.[Na+].[Na+]
InChIInChI=1S/C35H31N3O9S2.2Na/c39-34-32-24(19-25(48(41,42)43)21-28(32)36-35(40)23-13-5-2-6-14-23)20-31(49(44,45)46)33(34)38-37-27-16-8-10-18-30(27)47-29-17-9-7-15-26(29)22-11-3-1-4-12-22;;/h2,5-10,13-22,39H,1,3-4,11-12H2,(H,36,40)(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b38-37+;;
InChIKeyKQTYMFGDOQCFRT-XPPIURIRSA-L
MW745.74 g/mol
LogP1.11
Rot. Bonds9

About disodium;N-[7-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]benzenecarboximidate

disodium;N-[7-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]benzenecarboximidate (PubChem CID 102269301) has the molecular formula C35H29N3Na2O9S2 and a molecular weight of 745.74 g/mol. Its IUPAC name is disodium;N-[7-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]benzenecarboximidate.

Molecular Properties

Compound Namedisodium;N-[7-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]benzenecarboximidate
PubChem CID102269301
Molecular FormulaC35H29N3Na2O9S2
Molecular Weight745.74 g/mol
Exact Mass745.11
IUPAC Namedisodium;N-[7-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]benzenecarboximidate
SMILESO=S(=O)(O)c1cc(/N=C(\[O-])c2ccccc2)c2c([O-])c(/N=N/c3ccccc3Oc3ccccc3C3CCCCC3)c(S(=O)(=O)O)cc2c1.[Na+].[Na+]
InChIInChI=1S/C35H31N3O9S2.2Na/c39-34-32-24(19-25(48(41,42)43)21-28(32)36-35(40)23-13-5-2-6-14-23)20-31(49(44,45)46)33(34)38-37-27-16-8-10-18-30(27)47-29-17-9-7-15-26(29)22-11-3-1-4-12-22;;/h2,5-10,13-22,39H,1,3-4,11-12H2,(H,36,40)(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b38-37+;;
InChIKeyKQTYMFGDOQCFRT-XPPIURIRSA-L
XLogP1.11
TPSA201.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.74
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

disodium;N-[7-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate
CID 102058759
trisodium;2-[(2-oxido-5-sulfophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
CID 102060012
disodium;N-[7-[[5-(2-hydroxyethylsulfonyl)-2-methoxyphenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]ethanimidate
CID 102269607
CID 165365866
CID 165365866
disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxido-6-[(2-phenoxyphenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 170843179
disodium;2-[(4-chlorophenyl)diazenyl]-3,6-disulfonaphthalene-1,8-diolate
CID 101234625
disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469
trisodium;2-[[3-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]diazenyl]-4-[(8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-1-yl)diazenyl]benzene-1,3-diolate
CID 102058857
3-(2-cyclohexylphenoxy)-4-formamidobenzenesulfonic acid
CID 168652555
N-[8-hydroxy-7-[[4-[4-[[1-hydroxy-8-[[hydroxy(phenyl)methylidene]amino]-3,6-disulfonaphthalen-2-yl]diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]benzenecarboximidic acid
CID 136822964
disodium;8-hydroxy-2-[[4-[(2-oxidonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 136714812
disodium;8-amino-2-[[4-[4-[(8-amino-1-oxido-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 170850178

Frequently Asked Questions

What is the IUPAC name of disodium;N-[7-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]benzenecarboximidate?
The IUPAC name of disodium;N-[7-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]benzenecarboximidate (CID 102269301) is disodium;N-[7-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]benzenecarboximidate.
What is the SMILES notation for disodium;N-[7-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]benzenecarboximidate?
The canonical SMILES for disodium;N-[7-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]benzenecarboximidate is O=S(=O)(O)c1cc(/N=C(\[O-])c2ccccc2)c2c([O-])c(/N=N/c3ccccc3Oc3ccccc3C3CCCCC3)c(S(=O)(=O)O)cc2c1.[Na+].[Na+].
What is the InChIKey of disodium;N-[7-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]benzenecarboximidate?
The InChIKey is KQTYMFGDOQCFRT-XPPIURIRSA-L. The full InChI is InChI=1S/C35H31N3O9S2.2Na/c39-34-32-24(19-25(48(41,42)43)21-28(32)36-35(40)23-13-5-2-6-14-23)20-31(49(44,45)46)33(34)38-37-27-16-8-10-18-30(27)47-29-17-9-7-15-26(29)22-11-3-1-4-12-22;;/h2,5-10,13-22,39H,1,3-4,11-12H2,(H,36,40)(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b38-37+;;.
What are the key properties of disodium;N-[7-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]benzenecarboximidate?
disodium;N-[7-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]benzenecarboximidate has a molecular weight of 745.74 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N-[7-[[2-(2-cyclohexylphenoxy)phenyl]diazenyl]-8-oxido-3,6-disulfonaphthalen-1-yl]benzenecarboximidate is sourced from PubChem (CID 102269301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).