sodium 2,3-dibromo-N-[3-[[8-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-4-sulfophenyl]propanimidate

C30H22Br2ClN8NaO11S3-2 — CID 170841407

About sodium 2,3-dibromo-N-[3-[[8-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-4-sulfophenyl]propanimidate

sodium 2,3-dibromo-N-[3-[[8-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-4-sulfophenyl]propanimidate (PubChem CID 170841407) has the molecular formula C30H22Br2ClN8NaO11S3-2 and a molecular weight of 985.00 g/mol. Its IUPAC name is sodium 2,3-dibromo-N-[3-[[8-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-4-sulfophenyl]propanimidate.

Molecular Properties

• Compound Name: sodium 2,3-dibromo-N-[3-[[8-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-4-sulfophenyl]propanimidate
• PubChem CID: 170841407
• Molecular Formula: C30H22Br2ClN8NaO11S3-2
• Molecular Weight: 985.00 g/mol
• Exact Mass: 981.85
• IUPAC Name: sodium 2,3-dibromo-N-[3-[[8-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-4-sulfophenyl]propanimidate
• SMILES: CCN(c1ccccc1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(/N=N/c4cc(/N=C(\[O-])C(Br)CBr)ccc4S(=O)(=O)O)c([O-])c23)n1.[Na+]
• InChI: InChI=1S/C30H25Br2ClN8O11S3.Na/c1-2-41(17-6-4-3-5-7-17)30-37-28(33)36-29(38-30)35-21-13-18(53(44,45)46)10-15-11-23(55(50,51)52)25(26(42)24(15)21)40-39-20-12-16(34-27(43)19(32)14-31)8-9-22(20)54(47,48)49;/h3-13,19,42H,2,14H2,1H3,(H,34,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,35,36,37,38);/q;+1/p-3/b40-39+
• InChIKey: WITUADBFPJKVKZ-MCFQWZFKSA-K
• XLogP: 2.02
• TPSA: 303.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.00
LogP ≤ 5	2.02
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2,3-dibromo-N-[3-[[8-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-4-sulfophenyl]propanimidate?

The IUPAC name of sodium 2,3-dibromo-N-[3-[[8-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-4-sulfophenyl]propanimidate (CID 170841407) is sodium 2,3-dibromo-N-[3-[[8-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-4-sulfophenyl]propanimidate.

What is the SMILES notation for sodium 2,3-dibromo-N-[3-[[8-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-4-sulfophenyl]propanimidate?

The canonical SMILES for sodium 2,3-dibromo-N-[3-[[8-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-4-sulfophenyl]propanimidate is CCN(c1ccccc1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(/N=N/c4cc(/N=C(\[O-])C(Br)CBr)ccc4S(=O)(=O)O)c([O-])c23)n1.[Na+].

What is the InChIKey of sodium 2,3-dibromo-N-[3-[[8-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-4-sulfophenyl]propanimidate?

The InChIKey is WITUADBFPJKVKZ-MCFQWZFKSA-K. The full InChI is InChI=1S/C30H25Br2ClN8O11S3.Na/c1-2-41(17-6-4-3-5-7-17)30-37-28(33)36-29(38-30)35-21-13-18(53(44,45)46)10-15-11-23(55(50,51)52)25(26(42)24(15)21)40-39-20-12-16(34-27(43)19(32)14-31)8-9-22(20)54(47,48)49;/h3-13,19,42H,2,14H2,1H3,(H,34,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,35,36,37,38);/q;+1/p-3/b40-39+;.

What are the key properties of sodium 2,3-dibromo-N-[3-[[8-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-4-sulfophenyl]propanimidate?

sodium 2,3-dibromo-N-[3-[[8-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-4-sulfophenyl]propanimidate has a molecular weight of 985.00 g/mol, XLogP of 2.02, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2,3-dibromo-N-[3-[[8-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]-4-sulfophenyl]propanimidate is sourced from PubChem (CID 170841407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).