2-[[4-morpholin-4-yl-6-[[3-[[4-morpholin-4-yl-6-(2-sulfoethylamino)-1,3,5-triazinan-2-yl]amino]cyclohexyl]amino]-1,3,5-triazinan-2-yl]amino]ethanesulfonic acid

C24H52N12O8S2 — CID 140541920

About 2-[[4-morpholin-4-yl-6-[[3-[[4-morpholin-4-yl-6-(2-sulfoethylamino)-1,3,5-triazinan-2-yl]amino]cyclohexyl]amino]-1,3,5-triazinan-2-yl]amino]ethanesulfonic acid

2-[[4-morpholin-4-yl-6-[[3-[[4-morpholin-4-yl-6-(2-sulfoethylamino)-1,3,5-triazinan-2-yl]amino]cyclohexyl]amino]-1,3,5-triazinan-2-yl]amino]ethanesulfonic acid (PubChem CID 140541920) has the molecular formula C24H52N12O8S2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 2-[[4-morpholin-4-yl-6-[[3-[[4-morpholin-4-yl-6-(2-sulfoethylamino)-1,3,5-triazinan-2-yl]amino]cyclohexyl]amino]-1,3,5-triazinan-2-yl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-morpholin-4-yl-6-[[3-[[4-morpholin-4-yl-6-(2-sulfoethylamino)-1,3,5-triazinan-2-yl]amino]cyclohexyl]amino]-1,3,5-triazinan-2-yl]amino]ethanesulfonic acid
• PubChem CID: 140541920
• Molecular Formula: C24H52N12O8S2
• Molecular Weight: 700.89 g/mol
• Exact Mass: 700.35
• IUPAC Name: 2-[[4-morpholin-4-yl-6-[[3-[[4-morpholin-4-yl-6-(2-sulfoethylamino)-1,3,5-triazinan-2-yl]amino]cyclohexyl]amino]-1,3,5-triazinan-2-yl]amino]ethanesulfonic acid
• SMILES: O=S(=O)(O)CCNC1NC(NC2CCCC(NC3NC(NCCS(=O)(=O)O)NC(N4CCOCC4)N3)C2)NC(N2CCOCC2)N1
• InChI: InChI=1S/C24H52N12O8S2/c37-45(38,39)14-4-25-19-29-21(33-23(31-19)35-6-10-43-11-7-35)27-17-2-1-3-18(16-17)28-22-30-20(26-5-15-46(40,41)42)32-24(34-22)36-8-12-44-13-9-36/h17-34H,1-16H2,(H,37,38,39)(H,40,41,42)
• InChIKey: BFHZASDPBRUABM-UHFFFAOYSA-N
• XLogP: -5.64
• TPSA: 253.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.89
LogP ≤ 5	-5.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-morpholin-4-yl-6-[[3-[[4-morpholin-4-yl-6-(2-sulfoethylamino)-1,3,5-triazinan-2-yl]amino]cyclohexyl]amino]-1,3,5-triazinan-2-yl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-morpholin-4-yl-6-[[3-[[4-morpholin-4-yl-6-(2-sulfoethylamino)-1,3,5-triazinan-2-yl]amino]cyclohexyl]amino]-1,3,5-triazinan-2-yl]amino]ethanesulfonic acid (CID 140541920) is 2-[[4-morpholin-4-yl-6-[[3-[[4-morpholin-4-yl-6-(2-sulfoethylamino)-1,3,5-triazinan-2-yl]amino]cyclohexyl]amino]-1,3,5-triazinan-2-yl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-morpholin-4-yl-6-[[3-[[4-morpholin-4-yl-6-(2-sulfoethylamino)-1,3,5-triazinan-2-yl]amino]cyclohexyl]amino]-1,3,5-triazinan-2-yl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-morpholin-4-yl-6-[[3-[[4-morpholin-4-yl-6-(2-sulfoethylamino)-1,3,5-triazinan-2-yl]amino]cyclohexyl]amino]-1,3,5-triazinan-2-yl]amino]ethanesulfonic acid is O=S(=O)(O)CCNC1NC(NC2CCCC(NC3NC(NCCS(=O)(=O)O)NC(N4CCOCC4)N3)C2)NC(N2CCOCC2)N1.

What is the InChIKey of 2-[[4-morpholin-4-yl-6-[[3-[[4-morpholin-4-yl-6-(2-sulfoethylamino)-1,3,5-triazinan-2-yl]amino]cyclohexyl]amino]-1,3,5-triazinan-2-yl]amino]ethanesulfonic acid?

The InChIKey is BFHZASDPBRUABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52N12O8S2/c37-45(38,39)14-4-25-19-29-21(33-23(31-19)35-6-10-43-11-7-35)27-17-2-1-3-18(16-17)28-22-30-20(26-5-15-46(40,41)42)32-24(34-22)36-8-12-44-13-9-36/h17-34H,1-16H2,(H,37,38,39)(H,40,41,42).

What are the key properties of 2-[[4-morpholin-4-yl-6-[[3-[[4-morpholin-4-yl-6-(2-sulfoethylamino)-1,3,5-triazinan-2-yl]amino]cyclohexyl]amino]-1,3,5-triazinan-2-yl]amino]ethanesulfonic acid?

2-[[4-morpholin-4-yl-6-[[3-[[4-morpholin-4-yl-6-(2-sulfoethylamino)-1,3,5-triazinan-2-yl]amino]cyclohexyl]amino]-1,3,5-triazinan-2-yl]amino]ethanesulfonic acid has a molecular weight of 700.89 g/mol, XLogP of -5.64, 14 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-morpholin-4-yl-6-[[3-[[4-morpholin-4-yl-6-(2-sulfoethylamino)-1,3,5-triazinan-2-yl]amino]cyclohexyl]amino]-1,3,5-triazinan-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 140541920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).