N,2-ditert-butyl-N-(5,5-dimethylhexyl)-2,7-dimethyl-7-methylsulfanyloctan-1-amine

C27H57NS — CID 146230284

IUPACN,2-ditert-butyl-N-(5,5-dimethylhexyl)-2,7-dimethyl-7-methylsulfanyloctan-1-amine
SMILESCSC(C)(C)CCCCC(C)(CN(CCCCC(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C27H57NS/c1-23(2,3)18-16-17-21-28(25(7,8)9)22-27(12,24(4,5)6)20-15-14-19-26(10,11)29-13/h14-22H2,1-13H3
InChIKeyUFLYGJQUJFOMAW-UHFFFAOYSA-N
MW427.83 g/mol
LogP9.06
Rot. Bonds12

About N,2-ditert-butyl-N-(5,5-dimethylhexyl)-2,7-dimethyl-7-methylsulfanyloctan-1-amine

N,2-ditert-butyl-N-(5,5-dimethylhexyl)-2,7-dimethyl-7-methylsulfanyloctan-1-amine (PubChem CID 146230284) has the molecular formula C27H57NS and a molecular weight of 427.83 g/mol. Its IUPAC name is N,2-ditert-butyl-N-(5,5-dimethylhexyl)-2,7-dimethyl-7-methylsulfanyloctan-1-amine.

Molecular Properties

Compound NameN,2-ditert-butyl-N-(5,5-dimethylhexyl)-2,7-dimethyl-7-methylsulfanyloctan-1-amine
PubChem CID146230284
Molecular FormulaC27H57NS
Molecular Weight427.83 g/mol
Exact Mass427.42
IUPAC NameN,2-ditert-butyl-N-(5,5-dimethylhexyl)-2,7-dimethyl-7-methylsulfanyloctan-1-amine
SMILESCSC(C)(C)CCCCC(C)(CN(CCCCC(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C27H57NS/c1-23(2,3)18-16-17-21-28(25(7,8)9)22-27(12,24(4,5)6)20-15-14-19-26(10,11)29-13/h14-22H2,1-13H3
InChIKeyUFLYGJQUJFOMAW-UHFFFAOYSA-N
XLogP9.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.83
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,2-ditert-butyl-N-(5,5-dimethylhexyl)-2,7-dimethyl-7-methylsulfanyloctan-1-amine?
The IUPAC name of N,2-ditert-butyl-N-(5,5-dimethylhexyl)-2,7-dimethyl-7-methylsulfanyloctan-1-amine (CID 146230284) is N,2-ditert-butyl-N-(5,5-dimethylhexyl)-2,7-dimethyl-7-methylsulfanyloctan-1-amine.
What is the SMILES notation for N,2-ditert-butyl-N-(5,5-dimethylhexyl)-2,7-dimethyl-7-methylsulfanyloctan-1-amine?
The canonical SMILES for N,2-ditert-butyl-N-(5,5-dimethylhexyl)-2,7-dimethyl-7-methylsulfanyloctan-1-amine is CSC(C)(C)CCCCC(C)(CN(CCCCC(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of N,2-ditert-butyl-N-(5,5-dimethylhexyl)-2,7-dimethyl-7-methylsulfanyloctan-1-amine?
The InChIKey is UFLYGJQUJFOMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57NS/c1-23(2,3)18-16-17-21-28(25(7,8)9)22-27(12,24(4,5)6)20-15-14-19-26(10,11)29-13/h14-22H2,1-13H3.
What are the key properties of N,2-ditert-butyl-N-(5,5-dimethylhexyl)-2,7-dimethyl-7-methylsulfanyloctan-1-amine?
N,2-ditert-butyl-N-(5,5-dimethylhexyl)-2,7-dimethyl-7-methylsulfanyloctan-1-amine has a molecular weight of 427.83 g/mol, XLogP of 9.06, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-ditert-butyl-N-(5,5-dimethylhexyl)-2,7-dimethyl-7-methylsulfanyloctan-1-amine is sourced from PubChem (CID 146230284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).