N-[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-N-(3,5-ditert-butylphenyl)hydroxylamine

C33H56N4OS2 — CID 19877226

IUPACN-[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-N-(3,5-ditert-butylphenyl)hydroxylamine
SMILESCCCCCCCCSc1nc(SCCCCCCCC)nc(N(O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1
InChIInChI=1S/C33H56N4OS2/c1-9-11-13-15-17-19-21-39-30-34-29(35-31(36-30)40-22-20-18-16-14-12-10-2)37(38)28-24-26(32(3,4)5)23-27(25-28)33(6,7)8/h23-25,38H,9-22H2,1-8H3
InChIKeyHXMMEBFOFFDGEG-UHFFFAOYSA-N
MW588.97 g/mol
LogP10.90
Rot. Bonds18

About N-[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-N-(3,5-ditert-butylphenyl)hydroxylamine

N-[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-N-(3,5-ditert-butylphenyl)hydroxylamine (PubChem CID 19877226) has the molecular formula C33H56N4OS2 and a molecular weight of 588.97 g/mol. Its IUPAC name is N-[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-N-(3,5-ditert-butylphenyl)hydroxylamine.

Molecular Properties

Compound NameN-[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-N-(3,5-ditert-butylphenyl)hydroxylamine
PubChem CID19877226
Molecular FormulaC33H56N4OS2
Molecular Weight588.97 g/mol
Exact Mass588.39
IUPAC NameN-[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-N-(3,5-ditert-butylphenyl)hydroxylamine
SMILESCCCCCCCCSc1nc(SCCCCCCCC)nc(N(O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1
InChIInChI=1S/C33H56N4OS2/c1-9-11-13-15-17-19-21-39-30-34-29(35-31(36-30)40-22-20-18-16-14-12-10-2)37(38)28-24-26(32(3,4)5)23-27(25-28)33(6,7)8/h23-25,38H,9-22H2,1-8H3
InChIKeyHXMMEBFOFFDGEG-UHFFFAOYSA-N
XLogP10.90
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.97
LogP ≤ 510.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-methylamino]-2,6-ditert-butylphenol
CID 87339267
2-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-4,6-ditert-butylphenol
CID 57263592
4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-cyclohexylamino]-2-tert-butylphenol
CID 146459270
4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine
CID 19935568
8-[(4-chloro-6-decylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]octan-1-ol
CID 164898661
6-[(4-chloro-6-tetradecylsulfanyl-1,3,5-triazin-2-yl)sulfanyl]hexan-1-ol
CID 164898666
4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-2,6-bis(2-methylnonan-2-yl)phenol
CID 20531337
2-tert-butyl-4,6-bis(octylsulfanyl)phenol
CID 123478115
4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol
CID 22065460
2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine
CID 159127421
2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol
CID 10941338
2-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine
CID 13285555

Frequently Asked Questions

What is the IUPAC name of N-[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-N-(3,5-ditert-butylphenyl)hydroxylamine?
The IUPAC name of N-[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-N-(3,5-ditert-butylphenyl)hydroxylamine (CID 19877226) is N-[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-N-(3,5-ditert-butylphenyl)hydroxylamine.
What is the SMILES notation for N-[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-N-(3,5-ditert-butylphenyl)hydroxylamine?
The canonical SMILES for N-[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-N-(3,5-ditert-butylphenyl)hydroxylamine is CCCCCCCCSc1nc(SCCCCCCCC)nc(N(O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)n1.
What is the InChIKey of N-[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-N-(3,5-ditert-butylphenyl)hydroxylamine?
The InChIKey is HXMMEBFOFFDGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N4OS2/c1-9-11-13-15-17-19-21-39-30-34-29(35-31(36-30)40-22-20-18-16-14-12-10-2)37(38)28-24-26(32(3,4)5)23-27(25-28)33(6,7)8/h23-25,38H,9-22H2,1-8H3.
What are the key properties of N-[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-N-(3,5-ditert-butylphenyl)hydroxylamine?
N-[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-N-(3,5-ditert-butylphenyl)hydroxylamine has a molecular weight of 588.97 g/mol, XLogP of 10.90, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-N-(3,5-ditert-butylphenyl)hydroxylamine is sourced from PubChem (CID 19877226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).