trisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate

C20H11ClN5Na3O9S2 — CID 101145753

IUPACtrisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESO=C([O-])c1ccccc1Nc1nc(Cl)nc(Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c23)n1.[Na+].[Na+].[Na+]
InChIInChI=1S/C20H14ClN5O9S2.3Na/c21-18-24-19(22-13-4-2-1-3-12(13)17(28)29)26-20(25-18)23-14-7-10(36(30,31)32)5-9-6-11(37(33,34)35)8-15(27)16(9)14;;;/h1-8,27H,(H,28,29)(H,30,31,32)(H,33,34,35)(H2,22,23,24,25,26);;;/q;3*+1/p-3
InChIKeyJNXGHDUUPKJZGJ-UHFFFAOYSA-K
MW633.89 g/mol
LogP-8.23
Rot. Bonds7

About trisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate

trisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 101145753) has the molecular formula C20H11ClN5Na3O9S2 and a molecular weight of 633.89 g/mol. Its IUPAC name is trisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nametrisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID101145753
Molecular FormulaC20H11ClN5Na3O9S2
Molecular Weight633.89 g/mol
Exact Mass632.94
IUPAC Nametrisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESO=C([O-])c1ccccc1Nc1nc(Cl)nc(Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c23)n1.[Na+].[Na+].[Na+]
InChIInChI=1S/C20H14ClN5O9S2.3Na/c21-18-24-19(22-13-4-2-1-3-12(13)17(28)29)26-20(25-18)23-14-7-10(36(30,31)32)5-9-6-11(37(33,34)35)8-15(27)16(9)14;;;/h1-8,27H,(H,28,29)(H,30,31,32)(H,33,34,35)(H2,22,23,24,25,26);;;/q;3*+1/p-3
InChIKeyJNXGHDUUPKJZGJ-UHFFFAOYSA-K
XLogP-8.23
TPSA237.49 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.89
LogP ≤ 5-8.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of trisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate (CID 101145753) is trisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for trisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for trisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate is O=C([O-])c1ccccc1Nc1nc(Cl)nc(Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c23)n1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is JNXGHDUUPKJZGJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H14ClN5O9S2.3Na/c21-18-24-19(22-13-4-2-1-3-12(13)17(28)29)26-20(25-18)23-14-7-10(36(30,31)32)5-9-6-11(37(33,34)35)8-15(27)16(9)14;;;/h1-8,27H,(H,28,29)(H,30,31,32)(H,33,34,35)(H2,22,23,24,25,26);;;/q;3*+1/p-3.
What are the key properties of trisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate?
trisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 633.89 g/mol, XLogP of -8.23, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 101145753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).