1-hexan-2-yl-4-(3-methyl-1-methylsulfanylnonan-3-yl)piperazine

C21H44N2S — CID 123702485

IUPAC1-hexan-2-yl-4-(3-methyl-1-methylsulfanylnonan-3-yl)piperazine
SMILESCCCCCCC(C)(CCSC)N1CCN(C(C)CCCC)CC1
InChIInChI=1S/C21H44N2S/c1-6-8-10-11-13-21(4,14-19-24-5)23-17-15-22(16-18-23)20(3)12-9-7-2/h20H,6-19H2,1-5H3
InChIKeyVGVVJDDFJBVRAF-UHFFFAOYSA-N
MW356.66 g/mol
LogP5.66
Rot. Bonds13

About 1-hexan-2-yl-4-(3-methyl-1-methylsulfanylnonan-3-yl)piperazine

1-hexan-2-yl-4-(3-methyl-1-methylsulfanylnonan-3-yl)piperazine (PubChem CID 123702485) has the molecular formula C21H44N2S and a molecular weight of 356.66 g/mol. Its IUPAC name is 1-hexan-2-yl-4-(3-methyl-1-methylsulfanylnonan-3-yl)piperazine.

Molecular Properties

Compound Name1-hexan-2-yl-4-(3-methyl-1-methylsulfanylnonan-3-yl)piperazine
PubChem CID123702485
Molecular FormulaC21H44N2S
Molecular Weight356.66 g/mol
Exact Mass356.32
IUPAC Name1-hexan-2-yl-4-(3-methyl-1-methylsulfanylnonan-3-yl)piperazine
SMILESCCCCCCC(C)(CCSC)N1CCN(C(C)CCCC)CC1
InChIInChI=1S/C21H44N2S/c1-6-8-10-11-13-21(4,14-19-24-5)23-17-15-22(16-18-23)20(3)12-9-7-2/h20H,6-19H2,1-5H3
InChIKeyVGVVJDDFJBVRAF-UHFFFAOYSA-N
XLogP5.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.66
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-hexan-2-yl-4-(3-methyl-1-methylsulfanylnonan-3-yl)piperazine?
The IUPAC name of 1-hexan-2-yl-4-(3-methyl-1-methylsulfanylnonan-3-yl)piperazine (CID 123702485) is 1-hexan-2-yl-4-(3-methyl-1-methylsulfanylnonan-3-yl)piperazine.
What is the SMILES notation for 1-hexan-2-yl-4-(3-methyl-1-methylsulfanylnonan-3-yl)piperazine?
The canonical SMILES for 1-hexan-2-yl-4-(3-methyl-1-methylsulfanylnonan-3-yl)piperazine is CCCCCCC(C)(CCSC)N1CCN(C(C)CCCC)CC1.
What is the InChIKey of 1-hexan-2-yl-4-(3-methyl-1-methylsulfanylnonan-3-yl)piperazine?
The InChIKey is VGVVJDDFJBVRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N2S/c1-6-8-10-11-13-21(4,14-19-24-5)23-17-15-22(16-18-23)20(3)12-9-7-2/h20H,6-19H2,1-5H3.
What are the key properties of 1-hexan-2-yl-4-(3-methyl-1-methylsulfanylnonan-3-yl)piperazine?
1-hexan-2-yl-4-(3-methyl-1-methylsulfanylnonan-3-yl)piperazine has a molecular weight of 356.66 g/mol, XLogP of 5.66, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-2-yl-4-(3-methyl-1-methylsulfanylnonan-3-yl)piperazine is sourced from PubChem (CID 123702485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).