tetrasodium;4-[3-[2-[5,6-bis(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate

C35H19N7Na4O12S4 — CID 44630128

IUPACtetrasodium;4-[3-[2-[5,6-bis(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(-c2nnc(-c3ccnc(-c4nnc(-c5ccc(S(=O)(=O)[O-])cc5)c(-c5ccc(S(=O)(=O)[O-])cc5)n4)c3)nc2-c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C35H23N7O12S4.4Na/c43-55(44,45)25-9-1-20(2-10-25)30-32(22-5-13-27(14-6-22)57(49,50)51)39-41-34(37-30)24-17-18-36-29(19-24)35-38-31(21-3-11-26(12-4-21)56(46,47)48)33(40-42-35)23-7-15-28(16-8-23)58(52,53)54;;;;/h1-19H,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4
InChIKeyALGXFKWNZFUOCI-UHFFFAOYSA-J
MW949.80 g/mol
LogP-8.91
Rot. Bonds10

About tetrasodium;4-[3-[2-[5,6-bis(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate

tetrasodium;4-[3-[2-[5,6-bis(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate (PubChem CID 44630128) has the molecular formula C35H19N7Na4O12S4 and a molecular weight of 949.80 g/mol. Its IUPAC name is tetrasodium;4-[3-[2-[5,6-bis(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate.

Molecular Properties

Compound Nametetrasodium;4-[3-[2-[5,6-bis(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate
PubChem CID44630128
Molecular FormulaC35H19N7Na4O12S4
Molecular Weight949.80 g/mol
Exact Mass948.96
IUPAC Nametetrasodium;4-[3-[2-[5,6-bis(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(-c2nnc(-c3ccnc(-c4nnc(-c5ccc(S(=O)(=O)[O-])cc5)c(-c5ccc(S(=O)(=O)[O-])cc5)n4)c3)nc2-c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C35H23N7O12S4.4Na/c43-55(44,45)25-9-1-20(2-10-25)30-32(22-5-13-27(14-6-22)57(49,50)51)39-41-34(37-30)24-17-18-36-29(19-24)35-38-31(21-3-11-26(12-4-21)56(46,47)48)33(40-42-35)23-7-15-28(16-8-23)58(52,53)54;;;;/h1-19H,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4
InChIKeyALGXFKWNZFUOCI-UHFFFAOYSA-J
XLogP-8.91
TPSA319.03 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.80
LogP ≤ 5-8.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tetrasodium;4-[3-[2-[5,6-bis(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-[3-[2-[5,6-bis(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate?
The IUPAC name of tetrasodium;4-[3-[2-[5,6-bis(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate (CID 44630128) is tetrasodium;4-[3-[2-[5,6-bis(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate.
What is the SMILES notation for tetrasodium;4-[3-[2-[5,6-bis(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate?
The canonical SMILES for tetrasodium;4-[3-[2-[5,6-bis(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate is O=S(=O)([O-])c1ccc(-c2nnc(-c3ccnc(-c4nnc(-c5ccc(S(=O)(=O)[O-])cc5)c(-c5ccc(S(=O)(=O)[O-])cc5)n4)c3)nc2-c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-[3-[2-[5,6-bis(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate?
The InChIKey is ALGXFKWNZFUOCI-UHFFFAOYSA-J. The full InChI is InChI=1S/C35H23N7O12S4.4Na/c43-55(44,45)25-9-1-20(2-10-25)30-32(22-5-13-27(14-6-22)57(49,50)51)39-41-34(37-30)24-17-18-36-29(19-24)35-38-31(21-3-11-26(12-4-21)56(46,47)48)33(40-42-35)23-7-15-28(16-8-23)58(52,53)54;;;;/h1-19H,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;4-[3-[2-[5,6-bis(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate?
tetrasodium;4-[3-[2-[5,6-bis(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate has a molecular weight of 949.80 g/mol, XLogP of -8.91, 10 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-[3-[2-[5,6-bis(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-4-pyridinyl]-6-(4-sulfonatophenyl)-1,2,4-triazin-5-yl]benzenesulfonate is sourced from PubChem (CID 44630128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).