2,2-bis[[4-[[bis[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol

C31H48N20O6 — CID 56655928

About 2,2-bis[[4-[[bis[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol

2,2-bis[[4-[[bis[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol (PubChem CID 56655928) has the molecular formula C31H48N20O6 and a molecular weight of 796.86 g/mol. Its IUPAC name is 2,2-bis[[4-[[bis[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol.

Molecular Properties

• Compound Name: 2,2-bis[[4-[[bis[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol
• PubChem CID: 56655928
• Molecular Formula: C31H48N20O6
• Molecular Weight: 796.86 g/mol
• Exact Mass: 796.41
• IUPAC Name: 2,2-bis[[4-[[bis[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol
• SMILES: OCCn1cc(CN(Cc2cn(CCO)nn2)Cc2cn(CC(CO)(CO)Cn3cc(CN(Cc4cn(CCO)nn4)Cc4cn(CCO)nn4)nn3)nn2)nn1
• InChI: InChI=1S/C31H48N20O6/c52-5-1-46-15-25(32-38-46)9-44(10-26-16-47(2-6-53)39-33-26)13-29-19-50(42-36-29)21-31(23-56,24-57)22-51-20-30(37-43-51)14-45(11-27-17-48(3-7-54)40-34-27)12-28-18-49(4-8-55)41-35-28/h15-20,52-57H,1-14,21-24H2
• InChIKey: MPCJUGCTTIBGFI-UHFFFAOYSA-N
• XLogP: -4.72
• TPSA: 312.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.86
LogP ≤ 5	-4.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[[4-[[bis[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol?

The IUPAC name of 2,2-bis[[4-[[bis[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol (CID 56655928) is 2,2-bis[[4-[[bis[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol.

What is the SMILES notation for 2,2-bis[[4-[[bis[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol?

The canonical SMILES for 2,2-bis[[4-[[bis[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol is OCCn1cc(CN(Cc2cn(CCO)nn2)Cc2cn(CC(CO)(CO)Cn3cc(CN(Cc4cn(CCO)nn4)Cc4cn(CCO)nn4)nn3)nn2)nn1.

What is the InChIKey of 2,2-bis[[4-[[bis[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol?

The InChIKey is MPCJUGCTTIBGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N20O6/c52-5-1-46-15-25(32-38-46)9-44(10-26-16-47(2-6-53)39-33-26)13-29-19-50(42-36-29)21-31(23-56,24-57)22-51-20-30(37-43-51)14-45(11-27-17-48(3-7-54)40-34-27)12-28-18-49(4-8-55)41-35-28/h15-20,52-57H,1-14,21-24H2.

What are the key properties of 2,2-bis[[4-[[bis[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol?

2,2-bis[[4-[[bis[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol has a molecular weight of 796.86 g/mol, XLogP of -4.72, 26 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis[[4-[[bis[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol is sourced from PubChem (CID 56655928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).