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

C39H64N20O2 — CID 56655927

IUPAC2,2-bis[[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol
SMILESCC(C)(C)n1cc(CN(Cc2cn(CC(CO)(CO)Cn3cc(CN(Cc4cn(C(C)(C)C)nn4)Cc4cn(C(C)(C)C)nn4)nn3)nn2)Cc2cn(C(C)(C)C)nn2)nn1
InChIInChI=1S/C39H64N20O2/c1-35(2,3)56-21-31(42-48-56)15-52(16-32-22-57(49-43-32)36(4,5)6)13-29-19-54(46-40-29)25-39(27-60,28-61)26-55-20-30(41-47-55)14-53(17-33-23-58(50-44-33)37(7,8)9)18-34-24-59(51-45-34)38(10,11)12/h19-24,60-61H,13-18,25-28H2,1-12H3
InChIKeyRBYYWHVHKSQOOD-UHFFFAOYSA-N
MW845.08 g/mol
LogP2.33
Rot. Bonds18

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

2,2-bis[[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol (PubChem CID 56655927) has the molecular formula C39H64N20O2 and a molecular weight of 845.08 g/mol. Its IUPAC name is 2,2-bis[[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2,2-bis[[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol
PubChem CID56655927
Molecular FormulaC39H64N20O2
Molecular Weight845.08 g/mol
Exact Mass844.55
IUPAC Name2,2-bis[[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol
SMILESCC(C)(C)n1cc(CN(Cc2cn(CC(CO)(CO)Cn3cc(CN(Cc4cn(C(C)(C)C)nn4)Cc4cn(C(C)(C)C)nn4)nn3)nn2)Cc2cn(C(C)(C)C)nn2)nn1
InChIInChI=1S/C39H64N20O2/c1-35(2,3)56-21-31(42-48-56)15-52(16-32-22-57(49-43-32)36(4,5)6)13-29-19-54(46-40-29)25-39(27-60,28-61)26-55-20-30(41-47-55)14-53(17-33-23-58(50-44-33)37(7,8)9)18-34-24-59(51-45-34)38(10,11)12/h19-24,60-61H,13-18,25-28H2,1-12H3
InChIKeyRBYYWHVHKSQOOD-UHFFFAOYSA-N
XLogP2.33
TPSA231.20 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.08
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol?
The IUPAC name of 2,2-bis[[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol (CID 56655927) is 2,2-bis[[4-[[bis[(1-tert-butyltriazol-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-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol?
The canonical SMILES for 2,2-bis[[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol is CC(C)(C)n1cc(CN(Cc2cn(CC(CO)(CO)Cn3cc(CN(Cc4cn(C(C)(C)C)nn4)Cc4cn(C(C)(C)C)nn4)nn3)nn2)Cc2cn(C(C)(C)C)nn2)nn1.
What is the InChIKey of 2,2-bis[[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol?
The InChIKey is RBYYWHVHKSQOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64N20O2/c1-35(2,3)56-21-31(42-48-56)15-52(16-32-22-57(49-43-32)36(4,5)6)13-29-19-54(46-40-29)25-39(27-60,28-61)26-55-20-30(41-47-55)14-53(17-33-23-58(50-44-33)37(7,8)9)18-34-24-59(51-45-34)38(10,11)12/h19-24,60-61H,13-18,25-28H2,1-12H3.
What are the key properties of 2,2-bis[[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol?
2,2-bis[[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol has a molecular weight of 845.08 g/mol, XLogP of 2.33, 18 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[[4-[[bis[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]methyl]propane-1,3-diol is sourced from PubChem (CID 56655927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).