trisodium;(3Z)-5-[(2Z)-2-[(5E)-5-[[3-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate

C38H25N10Na3O13S3 — CID 146678157

About trisodium;(3Z)-5-[(2Z)-2-[(5E)-5-[[3-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate

trisodium;(3Z)-5-[(2Z)-2-[(5E)-5-[[3-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate (PubChem CID 146678157) has the molecular formula C38H25N10Na3O13S3 and a molecular weight of 994.85 g/mol. Its IUPAC name is trisodium;(3Z)-5-[(2Z)-2-[(5E)-5-[[3-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: trisodium;(3Z)-5-[(2Z)-2-[(5E)-5-[[3-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
• PubChem CID: 146678157
• Molecular Formula: C38H25N10Na3O13S3
• Molecular Weight: 994.85 g/mol
• Exact Mass: 994.05
• IUPAC Name: trisodium;(3Z)-5-[(2Z)-2-[(5E)-5-[[3-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate
• SMILES: CC1=NN(c2cccc(N/N=c3\c(=O)cc/c(=N/Nc4cc(S(=O)(=O)[O-])cc5c4C(=O)/C(=N/Nc4ccccc4)C(S(=O)(=O)[O-])=C5)c3=O)c2)C(=O)C1/N=N/c1ccc(S(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C38H28N10O13S3.3Na/c1-20-33(44-40-23-10-12-26(13-11-23)62(53,54)55)38(52)48(47-20)25-9-5-8-24(18-25)41-45-34-30(49)15-14-28(36(34)50)42-43-29-19-27(63(56,57)58)16-21-17-31(64(59,60)61)35(37(51)32(21)29)46-39-22-6-3-2-4-7-22;;;/h2-19,33,39,41,43H,1H3,(H,53,54,55)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3/b42-28-,44-40+,45-34+,46-35+
• InChIKey: FBBBHLMBSUAQAS-IZWBPPACSA-K
• XLogP: -7.62
• TPSA: 353.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.85
LogP ≤ 5	-7.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;(3Z)-5-[(2Z)-2-[(5E)-5-[[3-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate?

The IUPAC name of trisodium;(3Z)-5-[(2Z)-2-[(5E)-5-[[3-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate (CID 146678157) is trisodium;(3Z)-5-[(2Z)-2-[(5E)-5-[[3-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate.

What is the SMILES notation for trisodium;(3Z)-5-[(2Z)-2-[(5E)-5-[[3-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate?

The canonical SMILES for trisodium;(3Z)-5-[(2Z)-2-[(5E)-5-[[3-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate is CC1=NN(c2cccc(N/N=c3\c(=O)cc/c(=N/Nc4cc(S(=O)(=O)[O-])cc5c4C(=O)/C(=N/Nc4ccccc4)C(S(=O)(=O)[O-])=C5)c3=O)c2)C(=O)C1/N=N/c1ccc(S(=O)(=O)[O-])cc1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(3Z)-5-[(2Z)-2-[(5E)-5-[[3-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate?

The InChIKey is FBBBHLMBSUAQAS-IZWBPPACSA-K. The full InChI is InChI=1S/C38H28N10O13S3.3Na/c1-20-33(44-40-23-10-12-26(13-11-23)62(53,54)55)38(52)48(47-20)25-9-5-8-24(18-25)41-45-34-30(49)15-14-28(36(34)50)42-43-29-19-27(63(56,57)58)16-21-17-31(64(59,60)61)35(37(51)32(21)29)46-39-22-6-3-2-4-7-22;;;/h2-19,33,39,41,43H,1H3,(H,53,54,55)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3/b42-28-,44-40+,45-34+,46-35+;;;.

What are the key properties of trisodium;(3Z)-5-[(2Z)-2-[(5E)-5-[[3-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate?

trisodium;(3Z)-5-[(2Z)-2-[(5E)-5-[[3-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate has a molecular weight of 994.85 g/mol, XLogP of -7.62, 12 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(3Z)-5-[(2Z)-2-[(5E)-5-[[3-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-oxo-3-(phenylhydrazinylidene)naphthalene-2,7-disulfonate is sourced from PubChem (CID 146678157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).