1,1,3-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinan-1-ium-2,4,6-trione

C42H58N3O6+ — CID 87839122

IUPAC1,1,3-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinan-1-ium-2,4,6-trione
SMILESCc1cc(C(C)(C)C)c(O)c(C)c1CN1C(=O)NC(=O)[N+](Cc2c(C)cc(C(C)(C)C)c(O)c2C)(Cc2c(C)cc(C(C)(C)C)c(O)c2C)C1=O
InChIInChI=1S/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-44-37(49)43-38(50)45(39(44)51,20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18H,19-21H2,1-15H3,(H3-,43,46,47,48,49,50)/p+1
InChIKeyWDSOADRNBCQVJN-UHFFFAOYSA-O
MW700.94 g/mol
LogP9.53
Rot. Bonds6

About 1,1,3-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinan-1-ium-2,4,6-trione

1,1,3-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinan-1-ium-2,4,6-trione (PubChem CID 87839122) has the molecular formula C42H58N3O6+ and a molecular weight of 700.94 g/mol. Its IUPAC name is 1,1,3-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinan-1-ium-2,4,6-trione.

Molecular Properties

Compound Name1,1,3-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinan-1-ium-2,4,6-trione
PubChem CID87839122
Molecular FormulaC42H58N3O6+
Molecular Weight700.94 g/mol
Exact Mass700.43
IUPAC Name1,1,3-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinan-1-ium-2,4,6-trione
SMILESCc1cc(C(C)(C)C)c(O)c(C)c1CN1C(=O)NC(=O)[N+](Cc2c(C)cc(C(C)(C)C)c(O)c2C)(Cc2c(C)cc(C(C)(C)C)c(O)c2C)C1=O
InChIInChI=1S/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-44-37(49)43-38(50)45(39(44)51,20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18H,19-21H2,1-15H3,(H3-,43,46,47,48,49,50)/p+1
InChIKeyWDSOADRNBCQVJN-UHFFFAOYSA-O
XLogP9.53
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.94
LogP ≤ 59.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinan-1-ium-2,4,6-trione?
The IUPAC name of 1,1,3-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinan-1-ium-2,4,6-trione (CID 87839122) is 1,1,3-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinan-1-ium-2,4,6-trione.
What is the SMILES notation for 1,1,3-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinan-1-ium-2,4,6-trione?
The canonical SMILES for 1,1,3-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinan-1-ium-2,4,6-trione is Cc1cc(C(C)(C)C)c(O)c(C)c1CN1C(=O)NC(=O)[N+](Cc2c(C)cc(C(C)(C)C)c(O)c2C)(Cc2c(C)cc(C(C)(C)C)c(O)c2C)C1=O.
What is the InChIKey of 1,1,3-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinan-1-ium-2,4,6-trione?
The InChIKey is WDSOADRNBCQVJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-44-37(49)43-38(50)45(39(44)51,20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18H,19-21H2,1-15H3,(H3-,43,46,47,48,49,50)/p+1.
What are the key properties of 1,1,3-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinan-1-ium-2,4,6-trione?
1,1,3-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinan-1-ium-2,4,6-trione has a molecular weight of 700.94 g/mol, XLogP of 9.53, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinan-1-ium-2,4,6-trione is sourced from PubChem (CID 87839122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).