7-[[4-[2-(1,1-dioxothiaziridin-2-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid

C20H23N7O9S3 — CID 59310206

About 7-[[4-[2-(1,1-dioxothiaziridin-2-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid

7-[[4-[2-(1,1-dioxothiaziridin-2-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid (PubChem CID 59310206) has the molecular formula C20H23N7O9S3 and a molecular weight of 601.65 g/mol. Its IUPAC name is 7-[[4-[2-(1,1-dioxothiaziridin-2-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 7-[[4-[2-(1,1-dioxothiaziridin-2-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid
• PubChem CID: 59310206
• Molecular Formula: C20H23N7O9S3
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.07
• IUPAC Name: 7-[[4-[2-(1,1-dioxothiaziridin-2-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid
• SMILES: O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(Nc3nc(NCCN4CS4(=O)=O)nc(N4CCOCC4)n3)ccc2c1
• InChI: InChI=1S/C20H23N7O9S3/c28-37(29)12-27(37)4-3-21-18-23-19(25-20(24-18)26-5-7-36-8-6-26)22-14-2-1-13-9-15(38(30,31)32)11-17(16(13)10-14)39(33,34)35/h1-2,9-11H,3-8,12H2,(H,30,31,32)(H,33,34,35)(H2,21,22,23,24,25)
• InChIKey: FXJNZOIXIIBPEV-UHFFFAOYSA-N
• XLogP: 0.11
• TPSA: 221.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[2-(1,1-dioxothiaziridin-2-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid?

The IUPAC name of 7-[[4-[2-(1,1-dioxothiaziridin-2-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid (CID 59310206) is 7-[[4-[2-(1,1-dioxothiaziridin-2-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid.

What is the SMILES notation for 7-[[4-[2-(1,1-dioxothiaziridin-2-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid?

The canonical SMILES for 7-[[4-[2-(1,1-dioxothiaziridin-2-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid is O=S(=O)(O)c1cc(S(=O)(=O)O)c2cc(Nc3nc(NCCN4CS4(=O)=O)nc(N4CCOCC4)n3)ccc2c1.

What is the InChIKey of 7-[[4-[2-(1,1-dioxothiaziridin-2-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid?

The InChIKey is FXJNZOIXIIBPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O9S3/c28-37(29)12-27(37)4-3-21-18-23-19(25-20(24-18)26-5-7-36-8-6-26)22-14-2-1-13-9-15(38(30,31)32)11-17(16(13)10-14)39(33,34)35/h1-2,9-11H,3-8,12H2,(H,30,31,32)(H,33,34,35)(H2,21,22,23,24,25).

What are the key properties of 7-[[4-[2-(1,1-dioxothiaziridin-2-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid?

7-[[4-[2-(1,1-dioxothiaziridin-2-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid has a molecular weight of 601.65 g/mol, XLogP of 0.11, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[2-(1,1-dioxothiaziridin-2-yl)ethylamino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 59310206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).