sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate

C15H12N5NaO7S2 — CID 101326523

IUPACsodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate
SMILESO=S(=O)(O)c1ccc(Nc2nc([O-])nc(Nc3ccc(S(=O)(=O)O)cc3)n2)cc1.[Na+]
InChIInChI=1S/C15H13N5O7S2.Na/c21-15-19-13(16-9-1-5-11(6-2-9)28(22,23)24)18-14(20-15)17-10-3-7-12(8-4-10)29(25,26)27;/h1-8H,(H,22,23,24)(H,25,26,27)(H3,16,17,18,19,20,21);/q;+1/p-1
InChIKeyDMXJWAGRSBMQBJ-UHFFFAOYSA-M
MW461.41 g/mol
LogP-2.07
Rot. Bonds6

About sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate

sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate (PubChem CID 101326523) has the molecular formula C15H12N5NaO7S2 and a molecular weight of 461.41 g/mol. Its IUPAC name is sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate.

Molecular Properties

Compound Namesodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate
PubChem CID101326523
Molecular FormulaC15H12N5NaO7S2
Molecular Weight461.41 g/mol
Exact Mass461.01
IUPAC Namesodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate
SMILESO=S(=O)(O)c1ccc(Nc2nc([O-])nc(Nc3ccc(S(=O)(=O)O)cc3)n2)cc1.[Na+]
InChIInChI=1S/C15H13N5O7S2.Na/c21-15-19-13(16-9-1-5-11(6-2-9)28(22,23)24)18-14(20-15)17-10-3-7-12(8-4-10)29(25,26)27;/h1-8H,(H,22,23,24)(H,25,26,27)(H3,16,17,18,19,20,21);/q;+1/p-1
InChIKeyDMXJWAGRSBMQBJ-UHFFFAOYSA-M
XLogP-2.07
TPSA194.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 5-2.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[[2,6-bis(4-sulfoanilino)pyrimidin-4-yl]amino]benzenesulfonic acid
CID 143050820
4-[(4,6-difluoropyrimidin-2-yl)amino]benzenesulfonic acid
CID 91807841
5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 118923030
4-[[4-(dodecylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 154115477
4-[[4-[bis(2-hydroxyethoxy)amino]-6-[4-[2-[4-[[4-[bis(2-hydroxyethoxy)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 173426676
4-[[4-(aminomethyl)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 88584275
4-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59346269
5-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfo-4-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonic acid
CID 89391175
5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441425
4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]ethenyl]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 90979545
2-amino-4-[[4-(cyanoamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 57111952
4-[4-(dimethylamino)anilino]benzenesulfonic acid
CID 22146835

Frequently Asked Questions

What is the IUPAC name of sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate?
The IUPAC name of sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate (CID 101326523) is sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate.
What is the SMILES notation for sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate?
The canonical SMILES for sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate is O=S(=O)(O)c1ccc(Nc2nc([O-])nc(Nc3ccc(S(=O)(=O)O)cc3)n2)cc1.[Na+].
What is the InChIKey of sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate?
The InChIKey is DMXJWAGRSBMQBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13N5O7S2.Na/c21-15-19-13(16-9-1-5-11(6-2-9)28(22,23)24)18-14(20-15)17-10-3-7-12(8-4-10)29(25,26)27;/h1-8H,(H,22,23,24)(H,25,26,27)(H3,16,17,18,19,20,21);/q;+1/p-1.
What are the key properties of sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate?
sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate has a molecular weight of 461.41 g/mol, XLogP of -2.07, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-olate is sourced from PubChem (CID 101326523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).