trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate

C27H19ClN7Na3O10S3 — CID 171391243

About trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate

trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate (PubChem CID 171391243) has the molecular formula C27H19ClN7Na3O10S3 and a molecular weight of 802.11 g/mol. Its IUPAC name is trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
• PubChem CID: 171391243
• Molecular Formula: C27H19ClN7Na3O10S3
• Molecular Weight: 802.11 g/mol
• Exact Mass: 800.97
• IUPAC Name: trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
• SMILES: CCN(c1ccccc1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4ccccc4S(=O)(=O)[O-])c(O)c23)n1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C27H22ClN7O10S3.3Na/c1-2-35(16-8-4-3-5-9-16)27-31-25(28)30-26(32-27)29-19-14-17(46(37,38)39)12-15-13-21(48(43,44)45)23(24(36)22(15)19)34-33-18-10-6-7-11-20(18)47(40,41)42;;;/h3-14,36H,2H2,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32);;;/q;3*+1/p-3/b34-33+
• InChIKey: QJCOOZSSWORRPC-RCWDREBLSA-K
• XLogP: -4.57
• TPSA: 270.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.11
LogP ≤ 5	-4.57
H-Bond Donors ≤ 5	2
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;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate?

The IUPAC name of trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate (CID 171391243) is trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate.

What is the SMILES notation for trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate?

The canonical SMILES for trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate is CCN(c1ccccc1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4ccccc4S(=O)(=O)[O-])c(O)c23)n1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate?

The InChIKey is QJCOOZSSWORRPC-RCWDREBLSA-K. The full InChI is InChI=1S/C27H22ClN7O10S3.3Na/c1-2-35(16-8-4-3-5-9-16)27-31-25(28)30-26(32-27)29-19-14-17(46(37,38)39)12-15-13-21(48(43,44)45)23(24(36)22(15)19)34-33-18-10-6-7-11-20(18)47(40,41)42;;;/h3-14,36H,2H2,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32);;;/q;3*+1/p-3/b34-33+;;;.

What are the key properties of trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate?

trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 802.11 g/mol, XLogP of -4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 171391243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).