trisodium;5-[[4-chloro-6-[1-[(4,6-dichloro-5-cyanopyrimidin-2-yl)amino]propan-2-ylamino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate

C31H19Cl3N11Na3O10S3 — CID 102208358

About trisodium;5-[[4-chloro-6-[1-[(4,6-dichloro-5-cyanopyrimidin-2-yl)amino]propan-2-ylamino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate

trisodium;5-[[4-chloro-6-[1-[(4,6-dichloro-5-cyanopyrimidin-2-yl)amino]propan-2-ylamino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate (PubChem CID 102208358) has the molecular formula C31H19Cl3N11Na3O10S3 and a molecular weight of 977.09 g/mol. Its IUPAC name is trisodium;5-[[4-chloro-6-[1-[(4,6-dichloro-5-cyanopyrimidin-2-yl)amino]propan-2-ylamino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: trisodium;5-[[4-chloro-6-[1-[(4,6-dichloro-5-cyanopyrimidin-2-yl)amino]propan-2-ylamino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate
• PubChem CID: 102208358
• Molecular Formula: C31H19Cl3N11Na3O10S3
• Molecular Weight: 977.09 g/mol
• Exact Mass: 974.92
• IUPAC Name: trisodium;5-[[4-chloro-6-[1-[(4,6-dichloro-5-cyanopyrimidin-2-yl)amino]propan-2-ylamino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate
• SMILES: CC(CNc1nc(Cl)c(C#N)c(Cl)n1)Nc1nc(Cl)nc(Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4ccc5ccccc5c4S(=O)(=O)O)c([O-])c23)n1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C31H22Cl3N11O10S3.3Na/c1-13(12-36-29-39-26(32)18(11-35)27(33)40-29)37-30-41-28(34)42-31(43-30)38-20-10-16(56(47,48)49)8-15-9-21(57(50,51)52)23(24(46)22(15)20)45-44-19-7-6-14-4-2-3-5-17(14)25(19)58(53,54)55;;;/h2-10,13,46H,12H2,1H3,(H,36,39,40)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,37,38,41,42,43);;;/q;3*+1/p-3/b45-44+
• InChIKey: HBWLCORJWIASPM-VIWDEZMISA-K
• XLogP: -3.99
• TPSA: 340.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.09
LogP ≤ 5	-3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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-[1-[(4,6-dichloro-5-cyanopyrimidin-2-yl)amino]propan-2-ylamino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate?

The IUPAC name of trisodium;5-[[4-chloro-6-[1-[(4,6-dichloro-5-cyanopyrimidin-2-yl)amino]propan-2-ylamino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate (CID 102208358) is trisodium;5-[[4-chloro-6-[1-[(4,6-dichloro-5-cyanopyrimidin-2-yl)amino]propan-2-ylamino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate.

What is the SMILES notation for trisodium;5-[[4-chloro-6-[1-[(4,6-dichloro-5-cyanopyrimidin-2-yl)amino]propan-2-ylamino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate?

The canonical SMILES for trisodium;5-[[4-chloro-6-[1-[(4,6-dichloro-5-cyanopyrimidin-2-yl)amino]propan-2-ylamino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate is CC(CNc1nc(Cl)c(C#N)c(Cl)n1)Nc1nc(Cl)nc(Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(/N=N/c4ccc5ccccc5c4S(=O)(=O)O)c([O-])c23)n1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;5-[[4-chloro-6-[1-[(4,6-dichloro-5-cyanopyrimidin-2-yl)amino]propan-2-ylamino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate?

The InChIKey is HBWLCORJWIASPM-VIWDEZMISA-K. The full InChI is InChI=1S/C31H22Cl3N11O10S3.3Na/c1-13(12-36-29-39-26(32)18(11-35)27(33)40-29)37-30-41-28(34)42-31(43-30)38-20-10-16(56(47,48)49)8-15-9-21(57(50,51)52)23(24(46)22(15)20)45-44-19-7-6-14-4-2-3-5-17(14)25(19)58(53,54)55;;;/h2-10,13,46H,12H2,1H3,(H,36,39,40)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,37,38,41,42,43);;;/q;3*+1/p-3/b45-44+;;;.

What are the key properties of trisodium;5-[[4-chloro-6-[1-[(4,6-dichloro-5-cyanopyrimidin-2-yl)amino]propan-2-ylamino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate?

trisodium;5-[[4-chloro-6-[1-[(4,6-dichloro-5-cyanopyrimidin-2-yl)amino]propan-2-ylamino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 977.09 g/mol, XLogP of -3.99, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;5-[[4-chloro-6-[1-[(4,6-dichloro-5-cyanopyrimidin-2-yl)amino]propan-2-ylamino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 102208358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).