7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid

C35H28N6O15S4 — CID 136784926

About 7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid

7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 136784926) has the molecular formula C35H28N6O15S4 and a molecular weight of 900.90 g/mol. Its IUPAC name is 7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
• PubChem CID: 136784926
• Molecular Formula: C35H28N6O15S4
• Molecular Weight: 900.90 g/mol
• Exact Mass: 900.05
• IUPAC Name: 7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
• SMILES: COc1cc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)ccc1/N=C(\O)Nc1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)cc1OC
• InChI: InChI=1S/C35H28N6O15S4/c1-55-31-15-23(40-38-21-5-3-19-11-25(57(43,44)45)17-33(27(19)13-21)59(49,50)51)7-9-29(31)36-35(42)37-30-10-8-24(16-32(30)56-2)41-39-22-6-4-20-12-26(58(46,47)48)18-34(28(20)14-22)60(52,53)54/h3-18H,1-2H3,(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b40-38+,41-39+
• InChIKey: SKMUVNZZRKYVRG-QYGUTFKISA-N
• XLogP: 7.49
• TPSA: 330.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	900.90
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The IUPAC name of 7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid (CID 136784926) is 7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid.

What is the SMILES notation for 7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The canonical SMILES for 7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid is COc1cc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)ccc1/N=C(\O)Nc1ccc(/N=N/c2ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c3c2)cc1OC.

What is the InChIKey of 7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid?

The InChIKey is SKMUVNZZRKYVRG-QYGUTFKISA-N. The full InChI is InChI=1S/C35H28N6O15S4/c1-55-31-15-23(40-38-21-5-3-19-11-25(57(43,44)45)17-33(27(19)13-21)59(49,50)51)7-9-29(31)36-35(42)37-30-10-8-24(16-32(30)56-2)41-39-22-6-4-20-12-26(58(46,47)48)18-34(28(20)14-22)60(52,53)54/h3-18H,1-2H3,(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b40-38+,41-39+.

What are the key properties of 7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid?

7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 900.90 g/mol, XLogP of 7.49, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 136784926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).