trisodium;4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]-N-[4-[(2Z)-2-[2-(1-oxidoethylideneamino)-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]phenyl]benzenecarboximidate

C37H26N9Na3O13S3 — CID 170844855

About trisodium;4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]-N-[4-[(2Z)-2-[2-(1-oxidoethylideneamino)-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]phenyl]benzenecarboximidate

trisodium;4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]-N-[4-[(2Z)-2-[2-(1-oxidoethylideneamino)-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]phenyl]benzenecarboximidate (PubChem CID 170844855) has the molecular formula C37H26N9Na3O13S3 and a molecular weight of 969.84 g/mol. Its IUPAC name is trisodium;4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]-N-[4-[(2Z)-2-[2-(1-oxidoethylideneamino)-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]phenyl]benzenecarboximidate.

Molecular Properties

• Compound Name: trisodium;4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]-N-[4-[(2Z)-2-[2-(1-oxidoethylideneamino)-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]phenyl]benzenecarboximidate
• PubChem CID: 170844855
• Molecular Formula: C37H26N9Na3O13S3
• Molecular Weight: 969.84 g/mol
• Exact Mass: 969.05
• IUPAC Name: trisodium;4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]-N-[4-[(2Z)-2-[2-(1-oxidoethylideneamino)-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]phenyl]benzenecarboximidate
• SMILES: C/C([O-])=N\C1=CC(=O)C=C/C1=N/Nc1ccc(/N=C(\[O-])c2ccc(/N=N/c3c(S(=O)(=O)O)cc4c(c3N)C(=O)/C(=N\Nc3ccc(S(=O)(=O)[O-])cc3)C(S(=O)(=O)O)=C4)cc2)cc1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C37H29N9O13S3.3Na/c1-19(47)39-29-18-26(48)12-15-28(29)44-41-24-8-6-22(7-9-24)40-37(50)20-2-4-23(5-3-20)42-45-34-30(61(54,55)56)16-21-17-31(62(57,58)59)35(36(49)32(21)33(34)38)46-43-25-10-13-27(14-11-25)60(51,52)53;;;/h2-18,41,43H,38H2,1H3,(H,39,47)(H,40,50)(H,51,52,53)(H,54,55,56)(H,57,58,59);;;/q;3*+1/p-3/b44-28-,45-42+,46-35-
• InChIKey: FZRMQPVYNAITFQ-OVILAOMCSA-K
• XLogP: -6.25
• TPSA: 370.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.84
LogP ≤ 5	-6.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]-N-[4-[(2Z)-2-[2-(1-oxidoethylideneamino)-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]phenyl]benzenecarboximidate?

The IUPAC name of trisodium;4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]-N-[4-[(2Z)-2-[2-(1-oxidoethylideneamino)-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]phenyl]benzenecarboximidate (CID 170844855) is trisodium;4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]-N-[4-[(2Z)-2-[2-(1-oxidoethylideneamino)-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]phenyl]benzenecarboximidate.

What is the SMILES notation for trisodium;4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]-N-[4-[(2Z)-2-[2-(1-oxidoethylideneamino)-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]phenyl]benzenecarboximidate?

The canonical SMILES for trisodium;4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]-N-[4-[(2Z)-2-[2-(1-oxidoethylideneamino)-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]phenyl]benzenecarboximidate is C/C([O-])=N\C1=CC(=O)C=C/C1=N/Nc1ccc(/N=C(\[O-])c2ccc(/N=N/c3c(S(=O)(=O)O)cc4c(c3N)C(=O)/C(=N\Nc3ccc(S(=O)(=O)[O-])cc3)C(S(=O)(=O)O)=C4)cc2)cc1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]-N-[4-[(2Z)-2-[2-(1-oxidoethylideneamino)-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]phenyl]benzenecarboximidate?

The InChIKey is FZRMQPVYNAITFQ-OVILAOMCSA-K. The full InChI is InChI=1S/C37H29N9O13S3.3Na/c1-19(47)39-29-18-26(48)12-15-28(29)44-41-24-8-6-22(7-9-24)40-37(50)20-2-4-23(5-3-20)42-45-34-30(61(54,55)56)16-21-17-31(62(57,58)59)35(36(49)32(21)33(34)38)46-43-25-10-13-27(14-11-25)60(51,52)53;;;/h2-18,41,43H,38H2,1H3,(H,39,47)(H,40,50)(H,51,52,53)(H,54,55,56)(H,57,58,59);;;/q;3*+1/p-3/b44-28-,45-42+,46-35-;;;.

What are the key properties of trisodium;4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]-N-[4-[(2Z)-2-[2-(1-oxidoethylideneamino)-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]phenyl]benzenecarboximidate?

trisodium;4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]-N-[4-[(2Z)-2-[2-(1-oxidoethylideneamino)-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]phenyl]benzenecarboximidate has a molecular weight of 969.84 g/mol, XLogP of -6.25, 12 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;4-[[(7E)-1-amino-8-oxo-3,6-disulfo-7-[(4-sulfonatophenyl)hydrazinylidene]naphthalen-2-yl]diazenyl]-N-[4-[(2Z)-2-[2-(1-oxidoethylideneamino)-4-oxocyclohexa-2,5-dien-1-ylidene]hydrazinyl]phenyl]benzenecarboximidate is sourced from PubChem (CID 170844855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).