7-[[4-[[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid

C35H30ClN9O11S3 — CID 88871971

About 7-[[4-[[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid

7-[[4-[[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid (PubChem CID 88871971) has the molecular formula C35H30ClN9O11S3 and a molecular weight of 884.33 g/mol. Its IUPAC name is 7-[[4-[[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid
• PubChem CID: 88871971
• Molecular Formula: C35H30ClN9O11S3
• Molecular Weight: 884.33 g/mol
• Exact Mass: 883.09
• IUPAC Name: 7-[[4-[[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid
• SMILES: COc1cc(/N=N/c2cc3c(S(=O)(=O)O)cccc3cc2S(=O)(=O)O)c(C)cc1/N=N/c1ccc(Nc2nc(Cl)nc(N3CCOCC3)n2)c2c(S(=O)(=O)O)cccc12
• InChI: InChI=1S/C35H30ClN9O11S3/c1-19-15-26(28(55-2)18-25(19)42-44-27-17-22-20(16-31(27)59(52,53)54)5-3-7-29(22)57(46,47)48)43-41-23-9-10-24(32-21(23)6-4-8-30(32)58(49,50)51)37-34-38-33(36)39-35(40-34)45-11-13-56-14-12-45/h3-10,15-18H,11-14H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,37,38,39,40)/b43-41+,44-42+
• InChIKey: IKKCVVYNUHUGKX-CHQNLTHESA-N
• XLogP: 7.30
• TPSA: 284.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.33
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid?

The IUPAC name of 7-[[4-[[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid (CID 88871971) is 7-[[4-[[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid.

What is the SMILES notation for 7-[[4-[[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid?

The canonical SMILES for 7-[[4-[[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid is COc1cc(/N=N/c2cc3c(S(=O)(=O)O)cccc3cc2S(=O)(=O)O)c(C)cc1/N=N/c1ccc(Nc2nc(Cl)nc(N3CCOCC3)n2)c2c(S(=O)(=O)O)cccc12.

What is the InChIKey of 7-[[4-[[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid?

The InChIKey is IKKCVVYNUHUGKX-CHQNLTHESA-N. The full InChI is InChI=1S/C35H30ClN9O11S3/c1-19-15-26(28(55-2)18-25(19)42-44-27-17-22-20(16-31(27)59(52,53)54)5-3-7-29(22)57(46,47)48)43-41-23-9-10-24(32-21(23)6-4-8-30(32)58(49,50)51)37-34-38-33(36)39-35(40-34)45-11-13-56-14-12-45/h3-10,15-18H,11-14H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,37,38,39,40)/b43-41+,44-42+.

What are the key properties of 7-[[4-[[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid?

7-[[4-[[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid has a molecular weight of 884.33 g/mol, XLogP of 7.30, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[4-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-sulfonaphthalen-1-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,6-disulfonic acid is sourced from PubChem (CID 88871971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).