2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

C13H18N6O6S2 — CID 147563002

IUPAC2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCCNc1nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)nc(N(C)C)n1
InChIInChI=1S/C13H18N6O6S2/c1-4-14-11-16-12(18-13(17-11)19(2)3)15-9-7-8(26(20,21)22)5-6-10(9)27(23,24)25/h5-7H,4H2,1-3H3,(H,20,21,22)(H,23,24,25)(H2,14,15,16,17,18)
InChIKeyFSZWHZQSCFWCEP-UHFFFAOYSA-N
MW418.46 g/mol
LogP0.61
Rot. Bonds7

About 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid

2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (PubChem CID 147563002) has the molecular formula C13H18N6O6S2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
PubChem CID147563002
Molecular FormulaC13H18N6O6S2
Molecular Weight418.46 g/mol
Exact Mass418.07
IUPAC Name2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCCNc1nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)nc(N(C)C)n1
InChIInChI=1S/C13H18N6O6S2/c1-4-14-11-16-12(18-13(17-11)19(2)3)15-9-7-8(26(20,21)22)5-6-10(9)27(23,24)25/h5-7H,4H2,1-3H3,(H,20,21,22)(H,23,24,25)(H2,14,15,16,17,18)
InChIKeyFSZWHZQSCFWCEP-UHFFFAOYSA-N
XLogP0.61
TPSA174.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid with MolForge

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Related Compounds

2-[[4-(dimethylamino)-6-[2-(sulfinoamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 89260193
2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 90227410
2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 143554176
2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid
CID 89224120
2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 23532450
2-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 6441329
6-N-ethyl-4-N-(2-fluoro-4-methylphenyl)-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 80728955
4-[[4-(ethylamino)-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid
CID 90429818
2-[[4-[4-[2-[4-[[4-(2,5-disulfonatoanilino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate
CID 3604111
6-N-ethyl-2-N,2-N-dimethyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 80768818
2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 89007167
2-[[4-(2-aminoethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 87287215

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (CID 147563002) is 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is CCNc1nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)nc(N(C)C)n1.
What is the InChIKey of 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The InChIKey is FSZWHZQSCFWCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O6S2/c1-4-14-11-16-12(18-13(17-11)19(2)3)15-9-7-8(26(20,21)22)5-6-10(9)27(23,24)25/h5-7H,4H2,1-3H3,(H,20,21,22)(H,23,24,25)(H2,14,15,16,17,18).
What are the key properties of 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has a molecular weight of 418.46 g/mol, XLogP of 0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 147563002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).