(6Z)-4-amino-6-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid

C34H28N6O14S4 — CID 6912027

About (6Z)-4-amino-6-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid

(6Z)-4-amino-6-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid (PubChem CID 6912027) has the molecular formula C34H28N6O14S4 and a molecular weight of 872.89 g/mol. Its IUPAC name is (6Z)-4-amino-6-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: (6Z)-4-amino-6-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid
• PubChem CID: 6912027
• Molecular Formula: C34H28N6O14S4
• Molecular Weight: 872.89 g/mol
• Exact Mass: 872.05
• IUPAC Name: (6Z)-4-amino-6-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid
• SMILES: Cc1cc(-c2ccc(N/N=C3\C(=O)c4c(N)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)c(C)c2)ccc1N/N=C1/C=Cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2C1=O
• InChI: InChI=1S/C34H28N6O14S4/c1-15-9-17(3-6-23(15)37-39-25-8-5-21-26(56(46,47)48)14-27(57(49,50)51)31(36)30(21)33(25)41)18-4-7-24(16(2)10-18)38-40-32-28(58(52,53)54)12-19-11-20(55(43,44)45)13-22(35)29(19)34(32)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-25-,40-32-
• InChIKey: ZJULXLJGVLJIPU-KXTLFXRHSA-N
• XLogP: 3.45
• TPSA: 352.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.89
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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 (6Z)-4-amino-6-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid?

The IUPAC name of (6Z)-4-amino-6-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid (CID 6912027) is (6Z)-4-amino-6-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid.

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

The canonical SMILES for (6Z)-4-amino-6-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid is Cc1cc(-c2ccc(N/N=C3\C(=O)c4c(N)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)c(C)c2)ccc1N/N=C1/C=Cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2C1=O.

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

The InChIKey is ZJULXLJGVLJIPU-KXTLFXRHSA-N. The full InChI is InChI=1S/C34H28N6O14S4/c1-15-9-17(3-6-23(15)37-39-25-8-5-21-26(56(46,47)48)14-27(57(49,50)51)31(36)30(21)33(25)41)18-4-7-24(16(2)10-18)38-40-32-28(58(52,53)54)12-19-11-20(55(43,44)45)13-22(35)29(19)34(32)42/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-25-,40-32-.

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

(6Z)-4-amino-6-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid has a molecular weight of 872.89 g/mol, XLogP of 3.45, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-4-amino-6-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-5-oxonaphthalene-1,3-disulfonic acid is sourced from PubChem (CID 6912027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).