copper;tetrasodium;2-[[[2-[5-[[4-fluoro-6-(3-sulfonatophenyl)imino-3,5-diaza-1-azanidacyclohexa-2,4-dien-2-yl]imino]-6-oxo-3-sulfonatocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]amino]azanidyl-4-sulfonatobenzoate

C29H16CuFN9Na4O12S3 — CID 154735021

About copper;tetrasodium;2-[[[2-[5-[[4-fluoro-6-(3-sulfonatophenyl)imino-3,5-diaza-1-azanidacyclohexa-2,4-dien-2-yl]imino]-6-oxo-3-sulfonatocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]amino]azanidyl-4-sulfonatobenzoate

copper;tetrasodium;2-[[[2-[5-[[4-fluoro-6-(3-sulfonatophenyl)imino-3,5-diaza-1-azanidacyclohexa-2,4-dien-2-yl]imino]-6-oxo-3-sulfonatocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]amino]azanidyl-4-sulfonatobenzoate (PubChem CID 154735021) has the molecular formula C29H16CuFN9Na4O12S3 and a molecular weight of 953.20 g/mol. Its IUPAC name is copper;tetrasodium;2-[[[2-[5-[[4-fluoro-6-(3-sulfonatophenyl)imino-3,5-diaza-1-azanidacyclohexa-2,4-dien-2-yl]imino]-6-oxo-3-sulfonatocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]amino]azanidyl-4-sulfonatobenzoate.

Molecular Properties

• Compound Name: copper;tetrasodium;2-[[[2-[5-[[4-fluoro-6-(3-sulfonatophenyl)imino-3,5-diaza-1-azanidacyclohexa-2,4-dien-2-yl]imino]-6-oxo-3-sulfonatocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]amino]azanidyl-4-sulfonatobenzoate
• PubChem CID: 154735021
• Molecular Formula: C29H16CuFN9Na4O12S3
• Molecular Weight: 953.20 g/mol
• Exact Mass: 951.90
• IUPAC Name: copper;tetrasodium;2-[[[2-[5-[[4-fluoro-6-(3-sulfonatophenyl)imino-3,5-diaza-1-azanidacyclohexa-2,4-dien-2-yl]imino]-6-oxo-3-sulfonatocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]amino]azanidyl-4-sulfonatobenzoate
• SMILES: O=C1C(NNC(=N[N-]c2cc(S(=O)(=O)[O-])ccc2C(=O)[O-])c2ccccc2)=CC(S(=O)(=O)[O-])=CC1=Nc1nc(F)n/c(=N\c2cccc(S(=O)(=O)[O-])c2)[n-]1.[Cu+2].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C29H22FN9O12S3.Cu.4Na/c30-27-33-28(31-16-7-4-8-17(11-16)52(43,44)45)35-29(34-27)32-22-13-19(54(49,50)51)14-23(24(22)40)37-39-25(15-5-2-1-3-6-15)38-36-21-12-18(53(46,47)48)9-10-20(21)26(41)42;;;;;/h1-14H,(H8,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51);;;;;/q;+2;4*+1/p-6
• InChIKey: LBMNFPRGXURTHJ-UHFFFAOYSA-H
• XLogP: -12.88
• TPSA: 343.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.20
LogP ≤ 5	-12.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;tetrasodium;2-[[[2-[5-[[4-fluoro-6-(3-sulfonatophenyl)imino-3,5-diaza-1-azanidacyclohexa-2,4-dien-2-yl]imino]-6-oxo-3-sulfonatocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]amino]azanidyl-4-sulfonatobenzoate?

The IUPAC name of copper;tetrasodium;2-[[[2-[5-[[4-fluoro-6-(3-sulfonatophenyl)imino-3,5-diaza-1-azanidacyclohexa-2,4-dien-2-yl]imino]-6-oxo-3-sulfonatocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]amino]azanidyl-4-sulfonatobenzoate (CID 154735021) is copper;tetrasodium;2-[[[2-[5-[[4-fluoro-6-(3-sulfonatophenyl)imino-3,5-diaza-1-azanidacyclohexa-2,4-dien-2-yl]imino]-6-oxo-3-sulfonatocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]amino]azanidyl-4-sulfonatobenzoate.

What is the SMILES notation for copper;tetrasodium;2-[[[2-[5-[[4-fluoro-6-(3-sulfonatophenyl)imino-3,5-diaza-1-azanidacyclohexa-2,4-dien-2-yl]imino]-6-oxo-3-sulfonatocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]amino]azanidyl-4-sulfonatobenzoate?

The canonical SMILES for copper;tetrasodium;2-[[[2-[5-[[4-fluoro-6-(3-sulfonatophenyl)imino-3,5-diaza-1-azanidacyclohexa-2,4-dien-2-yl]imino]-6-oxo-3-sulfonatocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]amino]azanidyl-4-sulfonatobenzoate is O=C1C(NNC(=N[N-]c2cc(S(=O)(=O)[O-])ccc2C(=O)[O-])c2ccccc2)=CC(S(=O)(=O)[O-])=CC1=Nc1nc(F)n/c(=N\c2cccc(S(=O)(=O)[O-])c2)[n-]1.[Cu+2].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of copper;tetrasodium;2-[[[2-[5-[[4-fluoro-6-(3-sulfonatophenyl)imino-3,5-diaza-1-azanidacyclohexa-2,4-dien-2-yl]imino]-6-oxo-3-sulfonatocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]amino]azanidyl-4-sulfonatobenzoate?

The InChIKey is LBMNFPRGXURTHJ-UHFFFAOYSA-H. The full InChI is InChI=1S/C29H22FN9O12S3.Cu.4Na/c30-27-33-28(31-16-7-4-8-17(11-16)52(43,44)45)35-29(34-27)32-22-13-19(54(49,50)51)14-23(24(22)40)37-39-25(15-5-2-1-3-6-15)38-36-21-12-18(53(46,47)48)9-10-20(21)26(41)42;;;;;/h1-14H,(H8,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51);;;;;/q;+2;4*+1/p-6.

What are the key properties of copper;tetrasodium;2-[[[2-[5-[[4-fluoro-6-(3-sulfonatophenyl)imino-3,5-diaza-1-azanidacyclohexa-2,4-dien-2-yl]imino]-6-oxo-3-sulfonatocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]amino]azanidyl-4-sulfonatobenzoate?

copper;tetrasodium;2-[[[2-[5-[[4-fluoro-6-(3-sulfonatophenyl)imino-3,5-diaza-1-azanidacyclohexa-2,4-dien-2-yl]imino]-6-oxo-3-sulfonatocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]amino]azanidyl-4-sulfonatobenzoate has a molecular weight of 953.20 g/mol, XLogP of -12.88, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for copper;tetrasodium;2-[[[2-[5-[[4-fluoro-6-(3-sulfonatophenyl)imino-3,5-diaza-1-azanidacyclohexa-2,4-dien-2-yl]imino]-6-oxo-3-sulfonatocyclohexa-1,3-dien-1-yl]hydrazinyl]-phenylmethylidene]amino]azanidyl-4-sulfonatobenzoate is sourced from PubChem (CID 154735021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).