2-[2,4,6-trioxo-3-propan-2-yl-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-3-ium-1-yl]ethyl 3-sulfanylpropanoate

C21H34N3O9S3+ — CID 57155317

About 2-[2,4,6-trioxo-3-propan-2-yl-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-3-ium-1-yl]ethyl 3-sulfanylpropanoate

2-[2,4,6-trioxo-3-propan-2-yl-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-3-ium-1-yl]ethyl 3-sulfanylpropanoate (PubChem CID 57155317) has the molecular formula C21H34N3O9S3+ and a molecular weight of 568.72 g/mol. Its IUPAC name is 2-[2,4,6-trioxo-3-propan-2-yl-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-3-ium-1-yl]ethyl 3-sulfanylpropanoate.

Molecular Properties

• Compound Name: 2-[2,4,6-trioxo-3-propan-2-yl-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-3-ium-1-yl]ethyl 3-sulfanylpropanoate
• PubChem CID: 57155317
• Molecular Formula: C21H34N3O9S3+
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.15
• IUPAC Name: 2-[2,4,6-trioxo-3-propan-2-yl-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-3-ium-1-yl]ethyl 3-sulfanylpropanoate
• SMILES: CC(C)[N+]1(CCOC(=O)CCS)C(=O)N(CCOC(=O)CCS)C(=O)N(CCOC(=O)CCS)C1=O
• InChI: InChI=1S/C21H33N3O9S3/c1-15(2)24(8-11-33-18(27)5-14-36)20(29)22(6-9-31-16(25)3-12-34)19(28)23(21(24)30)7-10-32-17(26)4-13-35/h15H,3-14H2,1-2H3,(H2-,34,35,36)/p+1
• InChIKey: WWTSUNHMCQIOMB-UHFFFAOYSA-O
• XLogP: 1.78
• TPSA: 136.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,4,6-trioxo-3-propan-2-yl-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-3-ium-1-yl]ethyl 3-sulfanylpropanoate?

The IUPAC name of 2-[2,4,6-trioxo-3-propan-2-yl-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-3-ium-1-yl]ethyl 3-sulfanylpropanoate (CID 57155317) is 2-[2,4,6-trioxo-3-propan-2-yl-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-3-ium-1-yl]ethyl 3-sulfanylpropanoate.

What is the SMILES notation for 2-[2,4,6-trioxo-3-propan-2-yl-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-3-ium-1-yl]ethyl 3-sulfanylpropanoate?

The canonical SMILES for 2-[2,4,6-trioxo-3-propan-2-yl-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-3-ium-1-yl]ethyl 3-sulfanylpropanoate is CC(C)[N+]1(CCOC(=O)CCS)C(=O)N(CCOC(=O)CCS)C(=O)N(CCOC(=O)CCS)C1=O.

What is the InChIKey of 2-[2,4,6-trioxo-3-propan-2-yl-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-3-ium-1-yl]ethyl 3-sulfanylpropanoate?

The InChIKey is WWTSUNHMCQIOMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33N3O9S3/c1-15(2)24(8-11-33-18(27)5-14-36)20(29)22(6-9-31-16(25)3-12-34)19(28)23(21(24)30)7-10-32-17(26)4-13-35/h15H,3-14H2,1-2H3,(H2-,34,35,36)/p+1.

What are the key properties of 2-[2,4,6-trioxo-3-propan-2-yl-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-3-ium-1-yl]ethyl 3-sulfanylpropanoate?

2-[2,4,6-trioxo-3-propan-2-yl-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-3-ium-1-yl]ethyl 3-sulfanylpropanoate has a molecular weight of 568.72 g/mol, XLogP of 1.78, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4,6-trioxo-3-propan-2-yl-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-3-ium-1-yl]ethyl 3-sulfanylpropanoate is sourced from PubChem (CID 57155317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).