trisodium;3-[[4-[[4-[(4-chloro-6-imino-1H-1,3,5-triazin-2-yl)amino]-7-sulfonatonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalene-1,5-disulfonate

C31H21ClN9Na3O9S3 — CID 136849560

About trisodium;3-[[4-[[4-[(4-chloro-6-imino-1H-1,3,5-triazin-2-yl)amino]-7-sulfonatonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalene-1,5-disulfonate

trisodium;3-[[4-[[4-[(4-chloro-6-imino-1H-1,3,5-triazin-2-yl)amino]-7-sulfonatonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalene-1,5-disulfonate (PubChem CID 136849560) has the molecular formula C31H21ClN9Na3O9S3 and a molecular weight of 864.19 g/mol. Its IUPAC name is trisodium;3-[[4-[[4-[(4-chloro-6-imino-1H-1,3,5-triazin-2-yl)amino]-7-sulfonatonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalene-1,5-disulfonate.

Molecular Properties

• Compound Name: trisodium;3-[[4-[[4-[(4-chloro-6-imino-1H-1,3,5-triazin-2-yl)amino]-7-sulfonatonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalene-1,5-disulfonate
• PubChem CID: 136849560
• Molecular Formula: C31H21ClN9Na3O9S3
• Molecular Weight: 864.19 g/mol
• Exact Mass: 863.00
• IUPAC Name: trisodium;3-[[4-[[4-[(4-chloro-6-imino-1H-1,3,5-triazin-2-yl)amino]-7-sulfonatonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalene-1,5-disulfonate
• SMILES: [H]/N=c1\nc(Cl)nc(Nc2ccc(/N=N/c3cc(C)c(/N=N/c4cc(S(=O)(=O)[O-])c5cccc(S(=O)(=O)[O-])c5c4)cc3C)c3cc(S(=O)(=O)[O-])ccc23)[nH]1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C31H24ClN9O9S3.3Na/c1-15-11-26(16(2)10-25(15)40-38-17-12-22-20(28(13-17)53(48,49)50)4-3-5-27(22)52(45,46)47)41-39-24-9-8-23(34-31-36-29(32)35-30(33)37-31)19-7-6-18(14-21(19)24)51(42,43)44;;;/h3-14H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H3,33,34,35,36,37);;;/q;3*+1/p-3/b40-38+,41-39+
• InChIKey: VQUVUAWDYNXRIM-WXMKCTNMSA-K
• XLogP: -2.84
• TPSA: 298.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.19
LogP ≤ 5	-2.84
H-Bond Donors ≤ 5	3
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 trisodium;3-[[4-[[4-[(4-chloro-6-imino-1H-1,3,5-triazin-2-yl)amino]-7-sulfonatonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalene-1,5-disulfonate?

The IUPAC name of trisodium;3-[[4-[[4-[(4-chloro-6-imino-1H-1,3,5-triazin-2-yl)amino]-7-sulfonatonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalene-1,5-disulfonate (CID 136849560) is trisodium;3-[[4-[[4-[(4-chloro-6-imino-1H-1,3,5-triazin-2-yl)amino]-7-sulfonatonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalene-1,5-disulfonate.

What is the SMILES notation for trisodium;3-[[4-[[4-[(4-chloro-6-imino-1H-1,3,5-triazin-2-yl)amino]-7-sulfonatonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalene-1,5-disulfonate?

The canonical SMILES for trisodium;3-[[4-[[4-[(4-chloro-6-imino-1H-1,3,5-triazin-2-yl)amino]-7-sulfonatonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalene-1,5-disulfonate is [H]/N=c1\nc(Cl)nc(Nc2ccc(/N=N/c3cc(C)c(/N=N/c4cc(S(=O)(=O)[O-])c5cccc(S(=O)(=O)[O-])c5c4)cc3C)c3cc(S(=O)(=O)[O-])ccc23)[nH]1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;3-[[4-[[4-[(4-chloro-6-imino-1H-1,3,5-triazin-2-yl)amino]-7-sulfonatonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalene-1,5-disulfonate?

The InChIKey is VQUVUAWDYNXRIM-WXMKCTNMSA-K. The full InChI is InChI=1S/C31H24ClN9O9S3.3Na/c1-15-11-26(16(2)10-25(15)40-38-17-12-22-20(28(13-17)53(48,49)50)4-3-5-27(22)52(45,46)47)41-39-24-9-8-23(34-31-36-29(32)35-30(33)37-31)19-7-6-18(14-21(19)24)51(42,43)44;;;/h3-14H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H3,33,34,35,36,37);;;/q;3*+1/p-3/b40-38+,41-39+;;;.

What are the key properties of trisodium;3-[[4-[[4-[(4-chloro-6-imino-1H-1,3,5-triazin-2-yl)amino]-7-sulfonatonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalene-1,5-disulfonate?

trisodium;3-[[4-[[4-[(4-chloro-6-imino-1H-1,3,5-triazin-2-yl)amino]-7-sulfonatonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalene-1,5-disulfonate has a molecular weight of 864.19 g/mol, XLogP of -2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;3-[[4-[[4-[(4-chloro-6-imino-1H-1,3,5-triazin-2-yl)amino]-7-sulfonatonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalene-1,5-disulfonate is sourced from PubChem (CID 136849560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).