2-[2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-[5-(diethylamino)pentyl]acetamide

C31H54N2OS2 — CID 67816785

IUPAC2-[2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-[5-(diethylamino)pentyl]acetamide
SMILESCCN(CC)CCCCCNC(=O)CSC1CCCCC1Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C31H54N2OS2/c1-9-33(10-2)19-15-11-14-18-32-29(34)23-35-27-16-12-13-17-28(27)36-26-21-24(30(3,4)5)20-25(22-26)31(6,7)8/h20-22,27-28H,9-19,23H2,1-8H3,(H,32,34)
InChIKeyXTCOAXHVLOQKAM-UHFFFAOYSA-N
MW534.92 g/mol
LogP8.05
Rot. Bonds13

About 2-[2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-[5-(diethylamino)pentyl]acetamide

2-[2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-[5-(diethylamino)pentyl]acetamide (PubChem CID 67816785) has the molecular formula C31H54N2OS2 and a molecular weight of 534.92 g/mol. Its IUPAC name is 2-[2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-[5-(diethylamino)pentyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-[5-(diethylamino)pentyl]acetamide
PubChem CID67816785
Molecular FormulaC31H54N2OS2
Molecular Weight534.92 g/mol
Exact Mass534.37
IUPAC Name2-[2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-[5-(diethylamino)pentyl]acetamide
SMILESCCN(CC)CCCCCNC(=O)CSC1CCCCC1Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C31H54N2OS2/c1-9-33(10-2)19-15-11-14-18-32-29(34)23-35-27-16-12-13-17-28(27)36-26-21-24(30(3,4)5)20-25(22-26)31(6,7)8/h20-22,27-28H,9-19,23H2,1-8H3,(H,32,34)
InChIKeyXTCOAXHVLOQKAM-UHFFFAOYSA-N
XLogP8.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.92
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-[5-(diethylamino)pentyl]acetamide?
The IUPAC name of 2-[2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-[5-(diethylamino)pentyl]acetamide (CID 67816785) is 2-[2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-[5-(diethylamino)pentyl]acetamide.
What is the SMILES notation for 2-[2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-[5-(diethylamino)pentyl]acetamide?
The canonical SMILES for 2-[2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-[5-(diethylamino)pentyl]acetamide is CCN(CC)CCCCCNC(=O)CSC1CCCCC1Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-[5-(diethylamino)pentyl]acetamide?
The InChIKey is XTCOAXHVLOQKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N2OS2/c1-9-33(10-2)19-15-11-14-18-32-29(34)23-35-27-16-12-13-17-28(27)36-26-21-24(30(3,4)5)20-25(22-26)31(6,7)8/h20-22,27-28H,9-19,23H2,1-8H3,(H,32,34).
What are the key properties of 2-[2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-[5-(diethylamino)pentyl]acetamide?
2-[2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-[5-(diethylamino)pentyl]acetamide has a molecular weight of 534.92 g/mol, XLogP of 8.05, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-[5-(diethylamino)pentyl]acetamide is sourced from PubChem (CID 67816785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).