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

C13H19N7O8S3 — CID 89260193

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

2-[[4-(dimethylamino)-6-[2-(sulfinoamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (PubChem CID 89260193) has the molecular formula C13H19N7O8S3 and a molecular weight of 497.54 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-6-[2-(sulfinoamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-(dimethylamino)-6-[2-(sulfinoamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
• PubChem CID: 89260193
• Molecular Formula: C13H19N7O8S3
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.05
• IUPAC Name: 2-[[4-(dimethylamino)-6-[2-(sulfinoamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
• SMILES: CN(C)c1nc(NCCNS(=O)O)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1
• InChI: InChI=1S/C13H19N7O8S3/c1-20(2)13-18-11(14-5-6-15-29(21)22)17-12(19-13)16-9-7-8(30(23,24)25)3-4-10(9)31(26,27)28/h3-4,7,15H,5-6H2,1-2H3,(H,21,22)(H,23,24,25)(H,26,27,28)(H2,14,16,17,18,19)
• InChIKey: XIYJYGNPGSWWJU-UHFFFAOYSA-N
• XLogP: -0.69
• TPSA: 224.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-6-[2-(sulfinoamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?

The IUPAC name of 2-[[4-(dimethylamino)-6-[2-(sulfinoamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (CID 89260193) is 2-[[4-(dimethylamino)-6-[2-(sulfinoamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

What is the SMILES notation for 2-[[4-(dimethylamino)-6-[2-(sulfinoamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?

The canonical SMILES for 2-[[4-(dimethylamino)-6-[2-(sulfinoamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is CN(C)c1nc(NCCNS(=O)O)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1.

What is the InChIKey of 2-[[4-(dimethylamino)-6-[2-(sulfinoamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?

The InChIKey is XIYJYGNPGSWWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O8S3/c1-20(2)13-18-11(14-5-6-15-29(21)22)17-12(19-13)16-9-7-8(30(23,24)25)3-4-10(9)31(26,27)28/h3-4,7,15H,5-6H2,1-2H3,(H,21,22)(H,23,24,25)(H,26,27,28)(H2,14,16,17,18,19).

What are the key properties of 2-[[4-(dimethylamino)-6-[2-(sulfinoamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?

2-[[4-(dimethylamino)-6-[2-(sulfinoamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has a molecular weight of 497.54 g/mol, XLogP of -0.69, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(dimethylamino)-6-[2-(sulfinoamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 89260193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).