2-[[4,6-bis[bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]ethanol

C41H77N9O5S — CID 90913166

IUPAC2-[[4,6-bis[bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]ethanol
SMILESCC1(C)CC(N(c2nc(SCCO)nc(N(C3CC(C)(C)N(O)C(C)(C)C3)C3CC(C)(C)N(O)C(C)(C)C3)n2)C2CC(C)(C)N(O)C(C)(C)C2)CC(C)(C)N1O
InChIInChI=1S/C41H77N9O5S/c1-34(2)19-27(20-35(3,4)47(34)52)45(28-21-36(5,6)48(53)37(7,8)22-28)31-42-32(44-33(43-31)56-18-17-51)46(29-23-38(9,10)49(54)39(11,12)24-29)30-25-40(13,14)50(55)41(15,16)26-30/h27-30,51-55H,17-26H2,1-16H3
InChIKeyIEVCBDOBOXBUBA-UHFFFAOYSA-N
MW808.19 g/mol
LogP7.21
Rot. Bonds9

About 2-[[4,6-bis[bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]ethanol

2-[[4,6-bis[bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]ethanol (PubChem CID 90913166) has the molecular formula C41H77N9O5S and a molecular weight of 808.19 g/mol. Its IUPAC name is 2-[[4,6-bis[bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[4,6-bis[bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]ethanol
PubChem CID90913166
Molecular FormulaC41H77N9O5S
Molecular Weight808.19 g/mol
Exact Mass807.58
IUPAC Name2-[[4,6-bis[bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]ethanol
SMILESCC1(C)CC(N(c2nc(SCCO)nc(N(C3CC(C)(C)N(O)C(C)(C)C3)C3CC(C)(C)N(O)C(C)(C)C3)n2)C2CC(C)(C)N(O)C(C)(C)C2)CC(C)(C)N1O
InChIInChI=1S/C41H77N9O5S/c1-34(2)19-27(20-35(3,4)47(34)52)45(28-21-36(5,6)48(53)37(7,8)22-28)31-42-32(44-33(43-31)56-18-17-51)46(29-23-38(9,10)49(54)39(11,12)24-29)30-25-40(13,14)50(55)41(15,16)26-30/h27-30,51-55H,17-26H2,1-16H3
InChIKeyIEVCBDOBOXBUBA-UHFFFAOYSA-N
XLogP7.21
TPSA159.26 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.19
LogP ≤ 57.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]ethanol?
The IUPAC name of 2-[[4,6-bis[bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]ethanol (CID 90913166) is 2-[[4,6-bis[bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[4,6-bis[bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]ethanol?
The canonical SMILES for 2-[[4,6-bis[bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]ethanol is CC1(C)CC(N(c2nc(SCCO)nc(N(C3CC(C)(C)N(O)C(C)(C)C3)C3CC(C)(C)N(O)C(C)(C)C3)n2)C2CC(C)(C)N(O)C(C)(C)C2)CC(C)(C)N1O.
What is the InChIKey of 2-[[4,6-bis[bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]ethanol?
The InChIKey is IEVCBDOBOXBUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H77N9O5S/c1-34(2)19-27(20-35(3,4)47(34)52)45(28-21-36(5,6)48(53)37(7,8)22-28)31-42-32(44-33(43-31)56-18-17-51)46(29-23-38(9,10)49(54)39(11,12)24-29)30-25-40(13,14)50(55)41(15,16)26-30/h27-30,51-55H,17-26H2,1-16H3.
What are the key properties of 2-[[4,6-bis[bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]ethanol?
2-[[4,6-bis[bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]ethanol has a molecular weight of 808.19 g/mol, XLogP of 7.21, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]ethanol is sourced from PubChem (CID 90913166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).