2-[[cyclohexa-2,4-dien-1-ylidene-[[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-oxido-5-sulfonatophenyl]methylideneamino]methyl]diazenyl]-4-sulfonatobenzoate;methylidenecopper

C31H25CuFN8O12S3-6 — CID 156600047

About 2-[[cyclohexa-2,4-dien-1-ylidene-[[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-oxido-5-sulfonatophenyl]methylideneamino]methyl]diazenyl]-4-sulfonatobenzoate;methylidenecopper

2-[[cyclohexa-2,4-dien-1-ylidene-[[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-oxido-5-sulfonatophenyl]methylideneamino]methyl]diazenyl]-4-sulfonatobenzoate;methylidenecopper (PubChem CID 156600047) has the molecular formula C31H25CuFN8O12S3-6 and a molecular weight of 880.33 g/mol. Its IUPAC name is 2-[[cyclohexa-2,4-dien-1-ylidene-[[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-oxido-5-sulfonatophenyl]methylideneamino]methyl]diazenyl]-4-sulfonatobenzoate;methylidenecopper.

Molecular Properties

• Compound Name: 2-[[cyclohexa-2,4-dien-1-ylidene-[[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-oxido-5-sulfonatophenyl]methylideneamino]methyl]diazenyl]-4-sulfonatobenzoate;methylidenecopper
• PubChem CID: 156600047
• Molecular Formula: C31H25CuFN8O12S3-6
• Molecular Weight: 880.33 g/mol
• Exact Mass: 879.01
• IUPAC Name: 2-[[cyclohexa-2,4-dien-1-ylidene-[[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-oxido-5-sulfonatophenyl]methylideneamino]methyl]diazenyl]-4-sulfonatobenzoate;methylidenecopper
• SMILES: C=CS(=O)(=O)CCOCCNc1nc(F)nc(Nc2cc(S(=O)(=O)[O-])cc(/[C-]=N/C(/N=N/c3cc(S(=O)(=O)[O-])ccc3C(=O)[O-])=C3C=CC=C[CH-]3)c2[O-])n1.C=[Cu]
• InChI: InChI=1S/C30H27FN8O12S3.CH2.Cu/c1-2-52(43,44)13-12-51-11-10-32-29-35-28(31)36-30(37-29)34-24-16-21(54(48,49)50)14-19(25(24)40)17-33-26(18-6-4-3-5-7-18)39-38-23-15-20(53(45,46)47)8-9-22(23)27(41)42;;/h2-9,14-16,40H,1,10-13H2,(H,41,42)(H,45,46,47)(H,48,49,50)(H2,32,34,35,36,37);1H2;/q-2;;/p-4/b39-38+
• InChIKey: KXFLYASCLDELDV-CAYCKWSGSA-J
• XLogP: 0.57
• TPSA: 320.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.33
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexa-2,4-dien-1-ylidene-[[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-oxido-5-sulfonatophenyl]methylideneamino]methyl]diazenyl]-4-sulfonatobenzoate;methylidenecopper?

The IUPAC name of 2-[[cyclohexa-2,4-dien-1-ylidene-[[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-oxido-5-sulfonatophenyl]methylideneamino]methyl]diazenyl]-4-sulfonatobenzoate;methylidenecopper (CID 156600047) is 2-[[cyclohexa-2,4-dien-1-ylidene-[[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-oxido-5-sulfonatophenyl]methylideneamino]methyl]diazenyl]-4-sulfonatobenzoate;methylidenecopper.

What is the SMILES notation for 2-[[cyclohexa-2,4-dien-1-ylidene-[[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-oxido-5-sulfonatophenyl]methylideneamino]methyl]diazenyl]-4-sulfonatobenzoate;methylidenecopper?

The canonical SMILES for 2-[[cyclohexa-2,4-dien-1-ylidene-[[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-oxido-5-sulfonatophenyl]methylideneamino]methyl]diazenyl]-4-sulfonatobenzoate;methylidenecopper is C=CS(=O)(=O)CCOCCNc1nc(F)nc(Nc2cc(S(=O)(=O)[O-])cc(/[C-]=N/C(/N=N/c3cc(S(=O)(=O)[O-])ccc3C(=O)[O-])=C3C=CC=C[CH-]3)c2[O-])n1.C=[Cu].

What is the InChIKey of 2-[[cyclohexa-2,4-dien-1-ylidene-[[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-oxido-5-sulfonatophenyl]methylideneamino]methyl]diazenyl]-4-sulfonatobenzoate;methylidenecopper?

The InChIKey is KXFLYASCLDELDV-CAYCKWSGSA-J. The full InChI is InChI=1S/C30H27FN8O12S3.CH2.Cu/c1-2-52(43,44)13-12-51-11-10-32-29-35-28(31)36-30(37-29)34-24-16-21(54(48,49)50)14-19(25(24)40)17-33-26(18-6-4-3-5-7-18)39-38-23-15-20(53(45,46)47)8-9-22(23)27(41)42;;/h2-9,14-16,40H,1,10-13H2,(H,41,42)(H,45,46,47)(H,48,49,50)(H2,32,34,35,36,37);1H2;/q-2;;/p-4/b39-38+;;.

What are the key properties of 2-[[cyclohexa-2,4-dien-1-ylidene-[[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-oxido-5-sulfonatophenyl]methylideneamino]methyl]diazenyl]-4-sulfonatobenzoate;methylidenecopper?

2-[[cyclohexa-2,4-dien-1-ylidene-[[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-oxido-5-sulfonatophenyl]methylideneamino]methyl]diazenyl]-4-sulfonatobenzoate;methylidenecopper has a molecular weight of 880.33 g/mol, XLogP of 0.57, 17 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[cyclohexa-2,4-dien-1-ylidene-[[3-[[4-[2-(2-ethenylsulfonylethoxy)ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2-oxido-5-sulfonatophenyl]methylideneamino]methyl]diazenyl]-4-sulfonatobenzoate;methylidenecopper is sourced from PubChem (CID 156600047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).