(3Z)-3-[[4-[[4-[(2E)-2-[6-amino-1-oxo-3-sulfo-5-[(2Z)-2-(1,2,4-triazol-3-ylidene)hydrazinyl]naphthalen-2-ylidene]hydrazinyl]-2,5-diethoxyphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

C36H31N11O10S — CID 6913205

About (3Z)-3-[[4-[[4-[(2E)-2-[6-amino-1-oxo-3-sulfo-5-[(2Z)-2-(1,2,4-triazol-3-ylidene)hydrazinyl]naphthalen-2-ylidene]hydrazinyl]-2,5-diethoxyphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid

(3Z)-3-[[4-[[4-[(2E)-2-[6-amino-1-oxo-3-sulfo-5-[(2Z)-2-(1,2,4-triazol-3-ylidene)hydrazinyl]naphthalen-2-ylidene]hydrazinyl]-2,5-diethoxyphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 6913205) has the molecular formula C36H31N11O10S and a molecular weight of 809.78 g/mol. Its IUPAC name is (3Z)-3-[[4-[[4-[(2E)-2-[6-amino-1-oxo-3-sulfo-5-[(2Z)-2-(1,2,4-triazol-3-ylidene)hydrazinyl]naphthalen-2-ylidene]hydrazinyl]-2,5-diethoxyphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

• Compound Name: (3Z)-3-[[4-[[4-[(2E)-2-[6-amino-1-oxo-3-sulfo-5-[(2Z)-2-(1,2,4-triazol-3-ylidene)hydrazinyl]naphthalen-2-ylidene]hydrazinyl]-2,5-diethoxyphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
• PubChem CID: 6913205
• Molecular Formula: C36H31N11O10S
• Molecular Weight: 809.78 g/mol
• Exact Mass: 809.20
• IUPAC Name: (3Z)-3-[[4-[[4-[(2E)-2-[6-amino-1-oxo-3-sulfo-5-[(2Z)-2-(1,2,4-triazol-3-ylidene)hydrazinyl]naphthalen-2-ylidene]hydrazinyl]-2,5-diethoxyphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
• SMILES: CCOc1cc(NC(=O)c2ccc(N/N=C3/C=CC(=O)C(C(=O)O)=C3)cc2)c(OCC)cc1N/N=C1\C(=O)c2ccc(N)c(N/N=C3/N=CN=N3)c2C=C1S(=O)(=O)O
• InChI: InChI=1S/C36H31N11O10S/c1-3-56-28-16-26(43-45-32-30(58(53,54)55)14-22-21(33(32)49)10-11-24(37)31(22)44-47-36-38-17-39-46-36)29(57-4-2)15-25(28)40-34(50)18-5-7-19(8-6-18)41-42-20-9-12-27(48)23(13-20)35(51)52/h5-17,41,43-44H,3-4,37H2,1-2H3,(H,40,50)(H,51,52)(H,53,54,55)/b42-20-,45-32-,47-36-
• InChIKey: YAJDSIGIFMASKJ-ITCJUVDWSA-N
• XLogP: 4.31
• TPSA: 309.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.78
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', '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'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[[4-[(2E)-2-[6-amino-1-oxo-3-sulfo-5-[(2Z)-2-(1,2,4-triazol-3-ylidene)hydrazinyl]naphthalen-2-ylidene]hydrazinyl]-2,5-diethoxyphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?

The IUPAC name of (3Z)-3-[[4-[[4-[(2E)-2-[6-amino-1-oxo-3-sulfo-5-[(2Z)-2-(1,2,4-triazol-3-ylidene)hydrazinyl]naphthalen-2-ylidene]hydrazinyl]-2,5-diethoxyphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid (CID 6913205) is (3Z)-3-[[4-[[4-[(2E)-2-[6-amino-1-oxo-3-sulfo-5-[(2Z)-2-(1,2,4-triazol-3-ylidene)hydrazinyl]naphthalen-2-ylidene]hydrazinyl]-2,5-diethoxyphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid.

What is the SMILES notation for (3Z)-3-[[4-[[4-[(2E)-2-[6-amino-1-oxo-3-sulfo-5-[(2Z)-2-(1,2,4-triazol-3-ylidene)hydrazinyl]naphthalen-2-ylidene]hydrazinyl]-2,5-diethoxyphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?

The canonical SMILES for (3Z)-3-[[4-[[4-[(2E)-2-[6-amino-1-oxo-3-sulfo-5-[(2Z)-2-(1,2,4-triazol-3-ylidene)hydrazinyl]naphthalen-2-ylidene]hydrazinyl]-2,5-diethoxyphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is CCOc1cc(NC(=O)c2ccc(N/N=C3/C=CC(=O)C(C(=O)O)=C3)cc2)c(OCC)cc1N/N=C1\C(=O)c2ccc(N)c(N/N=C3/N=CN=N3)c2C=C1S(=O)(=O)O.

What is the InChIKey of (3Z)-3-[[4-[[4-[(2E)-2-[6-amino-1-oxo-3-sulfo-5-[(2Z)-2-(1,2,4-triazol-3-ylidene)hydrazinyl]naphthalen-2-ylidene]hydrazinyl]-2,5-diethoxyphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?

The InChIKey is YAJDSIGIFMASKJ-ITCJUVDWSA-N. The full InChI is InChI=1S/C36H31N11O10S/c1-3-56-28-16-26(43-45-32-30(58(53,54)55)14-22-21(33(32)49)10-11-24(37)31(22)44-47-36-38-17-39-46-36)29(57-4-2)15-25(28)40-34(50)18-5-7-19(8-6-18)41-42-20-9-12-27(48)23(13-20)35(51)52/h5-17,41,43-44H,3-4,37H2,1-2H3,(H,40,50)(H,51,52)(H,53,54,55)/b42-20-,45-32-,47-36-.

What are the key properties of (3Z)-3-[[4-[[4-[(2E)-2-[6-amino-1-oxo-3-sulfo-5-[(2Z)-2-(1,2,4-triazol-3-ylidene)hydrazinyl]naphthalen-2-ylidene]hydrazinyl]-2,5-diethoxyphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid?

(3Z)-3-[[4-[[4-[(2E)-2-[6-amino-1-oxo-3-sulfo-5-[(2Z)-2-(1,2,4-triazol-3-ylidene)hydrazinyl]naphthalen-2-ylidene]hydrazinyl]-2,5-diethoxyphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 809.78 g/mol, XLogP of 4.31, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[4-[[4-[(2E)-2-[6-amino-1-oxo-3-sulfo-5-[(2Z)-2-(1,2,4-triazol-3-ylidene)hydrazinyl]naphthalen-2-ylidene]hydrazinyl]-2,5-diethoxyphenyl]carbamoyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 6913205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).