trisodium;1-amino-9,10-dioxo-4-[4-sulfonato-3-[[6-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-yl]amino]anilino]anthracene-2-sulfonate

C29H18N7Na3O11S3 — CID 136834266

IUPACtrisodium;1-amino-9,10-dioxo-4-[4-sulfonato-3-[[6-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-yl]amino]anilino]anthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3ncn/c(=N\c4cccc(S(=O)(=O)[O-])c4)[nH]3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIInChI=1S/C29H21N7O11S3.3Na/c30-25-22(50(45,46)47)12-20(23-24(25)27(38)18-7-2-1-6-17(18)26(23)37)33-15-8-9-21(49(42,43)44)19(11-15)35-29-32-13-31-28(36-29)34-14-4-3-5-16(10-14)48(39,40)41;;;/h1-13,33H,30H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,31,32,34,35,36);;;/q;3*+1/p-3
InChIKeyOTBDPLTXBWXPSL-UHFFFAOYSA-K
MW805.67 g/mol
LogP-7.39
Rot. Bonds8

About trisodium;1-amino-9,10-dioxo-4-[4-sulfonato-3-[[6-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-yl]amino]anilino]anthracene-2-sulfonate

trisodium;1-amino-9,10-dioxo-4-[4-sulfonato-3-[[6-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-yl]amino]anilino]anthracene-2-sulfonate (PubChem CID 136834266) has the molecular formula C29H18N7Na3O11S3 and a molecular weight of 805.67 g/mol. Its IUPAC name is trisodium;1-amino-9,10-dioxo-4-[4-sulfonato-3-[[6-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-yl]amino]anilino]anthracene-2-sulfonate.

Molecular Properties

Compound Nametrisodium;1-amino-9,10-dioxo-4-[4-sulfonato-3-[[6-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-yl]amino]anilino]anthracene-2-sulfonate
PubChem CID136834266
Molecular FormulaC29H18N7Na3O11S3
Molecular Weight805.67 g/mol
Exact Mass804.99
IUPAC Nametrisodium;1-amino-9,10-dioxo-4-[4-sulfonato-3-[[6-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-yl]amino]anilino]anthracene-2-sulfonate
SMILESNc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3ncn/c(=N\c4cccc(S(=O)(=O)[O-])c4)[nH]3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+]
InChIInChI=1S/C29H21N7O11S3.3Na/c30-25-22(50(45,46)47)12-20(23-24(25)27(38)18-7-2-1-6-17(18)26(23)37)33-15-8-9-21(49(42,43)44)19(11-15)35-29-32-13-31-28(36-29)34-14-4-3-5-16(10-14)48(39,40)41;;;/h1-13,33H,30H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,31,32,34,35,36);;;/q;3*+1/p-3
InChIKeyOTBDPLTXBWXPSL-UHFFFAOYSA-K
XLogP-7.39
TPSA309.75 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.67
LogP ≤ 5-7.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trisodium;1-amino-9,10-dioxo-4-[4-sulfonato-3-[[6-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-yl]amino]anilino]anthracene-2-sulfonate?
The IUPAC name of trisodium;1-amino-9,10-dioxo-4-[4-sulfonato-3-[[6-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-yl]amino]anilino]anthracene-2-sulfonate (CID 136834266) is trisodium;1-amino-9,10-dioxo-4-[4-sulfonato-3-[[6-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-yl]amino]anilino]anthracene-2-sulfonate.
What is the SMILES notation for trisodium;1-amino-9,10-dioxo-4-[4-sulfonato-3-[[6-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-yl]amino]anilino]anthracene-2-sulfonate?
The canonical SMILES for trisodium;1-amino-9,10-dioxo-4-[4-sulfonato-3-[[6-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-yl]amino]anilino]anthracene-2-sulfonate is Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(Nc3ncn/c(=N\c4cccc(S(=O)(=O)[O-])c4)[nH]3)c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;1-amino-9,10-dioxo-4-[4-sulfonato-3-[[6-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-yl]amino]anilino]anthracene-2-sulfonate?
The InChIKey is OTBDPLTXBWXPSL-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H21N7O11S3.3Na/c30-25-22(50(45,46)47)12-20(23-24(25)27(38)18-7-2-1-6-17(18)26(23)37)33-15-8-9-21(49(42,43)44)19(11-15)35-29-32-13-31-28(36-29)34-14-4-3-5-16(10-14)48(39,40)41;;;/h1-13,33H,30H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,31,32,34,35,36);;;/q;3*+1/p-3.
What are the key properties of trisodium;1-amino-9,10-dioxo-4-[4-sulfonato-3-[[6-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-yl]amino]anilino]anthracene-2-sulfonate?
trisodium;1-amino-9,10-dioxo-4-[4-sulfonato-3-[[6-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-yl]amino]anilino]anthracene-2-sulfonate has a molecular weight of 805.67 g/mol, XLogP of -7.39, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;1-amino-9,10-dioxo-4-[4-sulfonato-3-[[6-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-yl]amino]anilino]anthracene-2-sulfonate is sourced from PubChem (CID 136834266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).