trisodium;4-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-N-[4-[(8-amino-1-oxido-5-sulfonaphthalen-2-yl)diazenyl]phenyl]benzenecarboximidate

C39H26N9Na3O12S3 — CID 102269303

IUPACtrisodium;4-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-N-[4-[(8-amino-1-oxido-5-sulfonaphthalen-2-yl)diazenyl]phenyl]benzenecarboximidate
SMILESNc1c(/N=N/c2ccc(/C([O-])=N/c3ccc(/N=N/c4ccc5c(S(=O)(=O)O)ccc(N)c5c4[O-])cc3)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c([O-])c12.[Na+].[Na+].[Na+]
InChIInChI=1S/C39H29N9O12S3.3Na/c40-27-15-17-29(61(52,53)54)26-14-16-28(37(49)33(26)27)46-43-25-12-10-22(11-13-25)42-39(51)20-6-8-24(9-7-20)45-47-35-30(62(55,56)57)18-21-19-31(63(58,59)60)36(38(50)32(21)34(35)41)48-44-23-4-2-1-3-5-23;;;/h1-19,49-50H,40-41H2,(H,42,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;/q;3*+1/p-3/b46-43+,47-45+,48-44+;;;
InChIKeyJEDDVPFSXMGBTK-DHHABRDRSA-K
MW977.86 g/mol
LogP-2.26
Rot. Bonds11

About trisodium;4-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-N-[4-[(8-amino-1-oxido-5-sulfonaphthalen-2-yl)diazenyl]phenyl]benzenecarboximidate

trisodium;4-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-N-[4-[(8-amino-1-oxido-5-sulfonaphthalen-2-yl)diazenyl]phenyl]benzenecarboximidate (PubChem CID 102269303) has the molecular formula C39H26N9Na3O12S3 and a molecular weight of 977.86 g/mol. Its IUPAC name is trisodium;4-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-N-[4-[(8-amino-1-oxido-5-sulfonaphthalen-2-yl)diazenyl]phenyl]benzenecarboximidate.

Molecular Properties

Compound Nametrisodium;4-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-N-[4-[(8-amino-1-oxido-5-sulfonaphthalen-2-yl)diazenyl]phenyl]benzenecarboximidate
PubChem CID102269303
Molecular FormulaC39H26N9Na3O12S3
Molecular Weight977.86 g/mol
Exact Mass977.06
IUPAC Nametrisodium;4-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-N-[4-[(8-amino-1-oxido-5-sulfonaphthalen-2-yl)diazenyl]phenyl]benzenecarboximidate
SMILESNc1c(/N=N/c2ccc(/C([O-])=N/c3ccc(/N=N/c4ccc5c(S(=O)(=O)O)ccc(N)c5c4[O-])cc3)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c([O-])c12.[Na+].[Na+].[Na+]
InChIInChI=1S/C39H29N9O12S3.3Na/c40-27-15-17-29(61(52,53)54)26-14-16-28(37(49)33(26)27)46-43-25-12-10-22(11-13-25)42-39(51)20-6-8-24(9-7-20)45-47-35-30(62(55,56)57)18-21-19-31(63(58,59)60)36(38(50)32(21)34(35)41)48-44-23-4-2-1-3-5-23;;;/h1-19,49-50H,40-41H2,(H,42,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;/q;3*+1/p-3/b46-43+,47-45+,48-44+;;;
InChIKeyJEDDVPFSXMGBTK-DHHABRDRSA-K
XLogP-2.26
TPSA370.85 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.86
LogP ≤ 5-2.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;4-amino-3-[[4-[(2,4-diamino-5-methylphenyl)diazenyl]phenyl]diazenyl]-5-oxido-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 102269726
disodium;6-[[(4-aminophenyl)-hydroxymethylidene]amino]-2-[[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]diazenyl]-3-sulfonaphthalen-1-olate
CID 136775132
disodium;6-[[hydroxy-[4-[C-hydroxy-N-(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbonimidoyl]phenyl]methylidene]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
CID 136825537
trisodium;5-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-2-[4-[(4-oxidophenyl)diazenyl]anilino]benzenesulfonate
CID 102058862
disodium;8-amino-2-[[4-[4-[(4-anilino-2-oxidophenyl)diazenyl]anilino]phenyl]diazenyl]-3,6-disulfonaphthalen-1-olate
CID 170840775
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxido-6-[(2-phenoxyphenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 170843179
disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
CID 136785089
4-amino-5-hydroxy-3-(methyldiazenyl)-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135854949
disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102269739
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
4-amino-3-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135571061

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-N-[4-[(8-amino-1-oxido-5-sulfonaphthalen-2-yl)diazenyl]phenyl]benzenecarboximidate?
The IUPAC name of trisodium;4-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-N-[4-[(8-amino-1-oxido-5-sulfonaphthalen-2-yl)diazenyl]phenyl]benzenecarboximidate (CID 102269303) is trisodium;4-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-N-[4-[(8-amino-1-oxido-5-sulfonaphthalen-2-yl)diazenyl]phenyl]benzenecarboximidate.
What is the SMILES notation for trisodium;4-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-N-[4-[(8-amino-1-oxido-5-sulfonaphthalen-2-yl)diazenyl]phenyl]benzenecarboximidate?
The canonical SMILES for trisodium;4-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-N-[4-[(8-amino-1-oxido-5-sulfonaphthalen-2-yl)diazenyl]phenyl]benzenecarboximidate is Nc1c(/N=N/c2ccc(/C([O-])=N/c3ccc(/N=N/c4ccc5c(S(=O)(=O)O)ccc(N)c5c4[O-])cc3)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccccc3)c([O-])c12.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-N-[4-[(8-amino-1-oxido-5-sulfonaphthalen-2-yl)diazenyl]phenyl]benzenecarboximidate?
The InChIKey is JEDDVPFSXMGBTK-DHHABRDRSA-K. The full InChI is InChI=1S/C39H29N9O12S3.3Na/c40-27-15-17-29(61(52,53)54)26-14-16-28(37(49)33(26)27)46-43-25-12-10-22(11-13-25)42-39(51)20-6-8-24(9-7-20)45-47-35-30(62(55,56)57)18-21-19-31(63(58,59)60)36(38(50)32(21)34(35)41)48-44-23-4-2-1-3-5-23;;;/h1-19,49-50H,40-41H2,(H,42,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;/q;3*+1/p-3/b46-43+,47-45+,48-44+;;;.
What are the key properties of trisodium;4-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-N-[4-[(8-amino-1-oxido-5-sulfonaphthalen-2-yl)diazenyl]phenyl]benzenecarboximidate?
trisodium;4-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-N-[4-[(8-amino-1-oxido-5-sulfonaphthalen-2-yl)diazenyl]phenyl]benzenecarboximidate has a molecular weight of 977.86 g/mol, XLogP of -2.26, 11 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[(1-amino-8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]-N-[4-[(8-amino-1-oxido-5-sulfonaphthalen-2-yl)diazenyl]phenyl]benzenecarboximidate is sourced from PubChem (CID 102269303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).