5-amino-3-[[4-[4-[2-[6-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid

C42H30N8O18S5 — CID 6846248

About 5-amino-3-[[4-[4-[2-[6-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid

5-amino-3-[[4-[4-[2-[6-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid (PubChem CID 6846248) has the molecular formula C42H30N8O18S5 and a molecular weight of 1095.07 g/mol. Its IUPAC name is 5-amino-3-[[4-[4-[2-[6-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-amino-3-[[4-[4-[2-[6-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
• PubChem CID: 6846248
• Molecular Formula: C42H30N8O18S5
• Molecular Weight: 1095.07 g/mol
• Exact Mass: 1094.03
• IUPAC Name: 5-amino-3-[[4-[4-[2-[6-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid
• SMILES: Nc1cc(S(=O)(=O)O)cc2c1C(=O)C(=NNc1ccc(-c3ccc(NN=C4C(=O)c5ccc(NN=C6C(=O)c7c(N)cc(S(=O)(=O)O)cc7C=C6S(=O)(=O)O)cc5C=C4S(=O)(=O)O)cc3)cc1)C(S(=O)(=O)O)=C2
• InChI: InChI=1S/C42H30N8O18S5/c43-30-17-27(69(54,55)56)12-22-15-33(72(63,64)65)38(41(52)35(22)30)49-46-25-7-3-20(4-8-25)19-1-5-24(6-2-19)45-48-37-32(71(60,61)62)14-21-11-26(9-10-29(21)40(37)51)47-50-39-34(73(66,67)68)16-23-13-28(70(57,58)59)18-31(44)36(23)42(39)53/h1-18,45-47H,43-44H2,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
• InChIKey: QYYCTTKYWUFTOR-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 448.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.07
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[4-[4-[2-[6-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

The IUPAC name of 5-amino-3-[[4-[4-[2-[6-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid (CID 6846248) is 5-amino-3-[[4-[4-[2-[6-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-amino-3-[[4-[4-[2-[6-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-amino-3-[[4-[4-[2-[6-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid is Nc1cc(S(=O)(=O)O)cc2c1C(=O)C(=NNc1ccc(-c3ccc(NN=C4C(=O)c5ccc(NN=C6C(=O)c7c(N)cc(S(=O)(=O)O)cc7C=C6S(=O)(=O)O)cc5C=C4S(=O)(=O)O)cc3)cc1)C(S(=O)(=O)O)=C2.

What is the InChIKey of 5-amino-3-[[4-[4-[2-[6-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

The InChIKey is QYYCTTKYWUFTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N8O18S5/c43-30-17-27(69(54,55)56)12-22-15-33(72(63,64)65)38(41(52)35(22)30)49-46-25-7-3-20(4-8-25)19-1-5-24(6-2-19)45-48-37-32(71(60,61)62)14-21-11-26(9-10-29(21)40(37)51)47-50-39-34(73(66,67)68)16-23-13-28(70(57,58)59)18-31(44)36(23)42(39)53/h1-18,45-47H,43-44H2,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68).

What are the key properties of 5-amino-3-[[4-[4-[2-[6-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid?

5-amino-3-[[4-[4-[2-[6-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid has a molecular weight of 1095.07 g/mol, XLogP of 3.69, 12 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[4-[4-[2-[6-[2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 6846248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).