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

C20H12N5Na3O10S2 — CID 101145970

IUPACtrisodium;2-[[4-oxido-6-[(8-oxido-3,6-disulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESO=C([O-])c1ccccc1Nc1nc([O-])nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([O-])c23)n1.[Na+].[Na+].[Na+]
InChIInChI=1S/C20H15N5O10S2.3Na/c26-15-8-11(37(33,34)35)6-9-5-10(36(30,31)32)7-14(16(9)15)22-19-23-18(24-20(29)25-19)21-13-4-2-1-3-12(13)17(27)28;;;/h1-8,26H,(H,27,28)(H,30,31,32)(H,33,34,35)(H3,21,22,23,24,25,29);;;/q;3*+1/p-3
InChIKeyOULNJNDVQVNYKU-UHFFFAOYSA-K
MW615.45 g/mol
LogP-9.47
Rot. Bonds7

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

trisodium;2-[[4-oxido-6-[(8-oxido-3,6-disulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 101145970) has the molecular formula C20H12N5Na3O10S2 and a molecular weight of 615.45 g/mol. Its IUPAC name is trisodium;2-[[4-oxido-6-[(8-oxido-3,6-disulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nametrisodium;2-[[4-oxido-6-[(8-oxido-3,6-disulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID101145970
Molecular FormulaC20H12N5Na3O10S2
Molecular Weight615.45 g/mol
Exact Mass614.97
IUPAC Nametrisodium;2-[[4-oxido-6-[(8-oxido-3,6-disulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate
SMILESO=C([O-])c1ccccc1Nc1nc([O-])nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc([O-])c23)n1.[Na+].[Na+].[Na+]
InChIInChI=1S/C20H15N5O10S2.3Na/c26-15-8-11(37(33,34)35)6-9-5-10(36(30,31)32)7-14(16(9)15)22-19-23-18(24-20(29)25-19)21-13-4-2-1-3-12(13)17(27)28;;;/h1-8,26H,(H,27,28)(H,30,31,32)(H,33,34,35)(H3,21,22,23,24,25,29);;;/q;3*+1/p-3
InChIKeyOULNJNDVQVNYKU-UHFFFAOYSA-K
XLogP-9.47
TPSA257.72 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.45
LogP ≤ 5-9.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

trisodium;2-[[4-chloro-6-[(8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate
CID 101145753
disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102057857
sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate
CID 101326523
2-[[4-[[3,6-bis(aminooxysulfonyl)-7-[(2-carboxyphenyl)diazenyl]-8-hydroxynaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid
CID 135587717
hexasodium;2-[[8-[[4-[3-[4-[3-[[4-[[7-[(2-carboxylatophenyl)diazenyl]-8-oxido-6-sulfo-3-sulfonatonaphthalen-1-yl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]propoxy]butoxy]propylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfo-6-sulfonatonaphthalen-2-yl]diazenyl]benzoate
CID 101151132
2-[[2-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-oxo-1H-1,3,5-triazin-4-yl]amino]benzoic acid
CID 136591939
2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane
CID 142166382
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136703984
trisodium;4-[[4-anilino-6-[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]anilino]-1,3,5-triazin-2-yl]amino]-5-oxidonaphthalene-2,7-disulfonate
CID 54725725
2-[[4-[[7-[(2-carboxyphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzoic acid
CID 158894990
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 11048924
sodium 3-sulfonaphthalen-1-olate
CID 101310118

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[[4-oxido-6-[(8-oxido-3,6-disulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of trisodium;2-[[4-oxido-6-[(8-oxido-3,6-disulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate (CID 101145970) is trisodium;2-[[4-oxido-6-[(8-oxido-3,6-disulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for trisodium;2-[[4-oxido-6-[(8-oxido-3,6-disulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for trisodium;2-[[4-oxido-6-[(8-oxido-3,6-disulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate is O=C([O-])c1ccccc1Nc1nc([O-])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-oxido-6-[(8-oxido-3,6-disulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is OULNJNDVQVNYKU-UHFFFAOYSA-K. The full InChI is InChI=1S/C20H15N5O10S2.3Na/c26-15-8-11(37(33,34)35)6-9-5-10(36(30,31)32)7-14(16(9)15)22-19-23-18(24-20(29)25-19)21-13-4-2-1-3-12(13)17(27)28;;;/h1-8,26H,(H,27,28)(H,30,31,32)(H,33,34,35)(H3,21,22,23,24,25,29);;;/q;3*+1/p-3.
What are the key properties of trisodium;2-[[4-oxido-6-[(8-oxido-3,6-disulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate?
trisodium;2-[[4-oxido-6-[(8-oxido-3,6-disulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 615.45 g/mol, XLogP of -9.47, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[[4-oxido-6-[(8-oxido-3,6-disulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 101145970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).