(6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid

C41H32N8O8S2 — CID 56843013

About (6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid

(6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid (PubChem CID 56843013) has the molecular formula C41H32N8O8S2 and a molecular weight of 828.89 g/mol. Its IUPAC name is (6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: (6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
• PubChem CID: 56843013
• Molecular Formula: C41H32N8O8S2
• Molecular Weight: 828.89 g/mol
• Exact Mass: 828.18
• IUPAC Name: (6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid
• SMILES: Cc1ccccc1NC1=CC(=O)/C(=N/Nc2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)O)cc5c(c4N)C(=O)/C(=N/Nc4ccccc4)C(S(=O)(=O)O)=C5)cc3)cc2)C=C1
• InChI: InChI=1S/C41H32N8O8S2/c1-24-7-5-6-10-32(24)43-31-19-20-33(34(50)23-31)47-44-29-15-11-25(12-16-29)26-13-17-30(18-14-26)46-48-39-35(58(52,53)54)21-27-22-36(59(55,56)57)40(41(51)37(27)38(39)42)49-45-28-8-3-2-4-9-28/h2-23,43-45H,42H2,1H3,(H,52,53,54)(H,55,56,57)/b47-33+,48-46+,49-40+
• InChIKey: BNYIVNAHCYZPQO-YLGHHLRQSA-N
• XLogP: 7.70
• TPSA: 254.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	828.89
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?

The IUPAC name of (6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid (CID 56843013) is (6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid.

What is the SMILES notation for (6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?

The canonical SMILES for (6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid is Cc1ccccc1NC1=CC(=O)/C(=N/Nc2ccc(-c3ccc(/N=N/c4c(S(=O)(=O)O)cc5c(c4N)C(=O)/C(=N/Nc4ccccc4)C(S(=O)(=O)O)=C5)cc3)cc2)C=C1.

What is the InChIKey of (6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?

The InChIKey is BNYIVNAHCYZPQO-YLGHHLRQSA-N. The full InChI is InChI=1S/C41H32N8O8S2/c1-24-7-5-6-10-32(24)43-31-19-20-33(34(50)23-31)47-44-29-15-11-25(12-16-29)26-13-17-30(18-14-26)46-48-39-35(58(52,53)54)21-27-22-36(59(55,56)57)40(41(51)37(27)38(39)42)49-45-28-8-3-2-4-9-28/h2-23,43-45H,42H2,1H3,(H,52,53,54)(H,55,56,57)/b47-33+,48-46+,49-40+.

What are the key properties of (6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid?

(6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid has a molecular weight of 828.89 g/mol, XLogP of 7.70, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-4-amino-3-[[4-[4-[(2E)-2-[4-(2-methylanilino)-6-oxocyclohexa-2,4-dien-1-ylidene]hydrazinyl]phenyl]phenyl]diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 56843013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).