1-[2-methyl-2-(octyldisulfanyl)propyl]-4-propan-2-ylpiperazine

C19H40N2S2 — CID 144974162

IUPAC1-[2-methyl-2-(octyldisulfanyl)propyl]-4-propan-2-ylpiperazine
SMILESCCCCCCCCSSC(C)(C)CN1CCN(C(C)C)CC1
InChIInChI=1S/C19H40N2S2/c1-6-7-8-9-10-11-16-22-23-19(4,5)17-20-12-14-21(15-13-20)18(2)3/h18H,6-17H2,1-5H3
InChIKeyRIBPQTAVLAKNRW-UHFFFAOYSA-N
MW360.68 g/mol
LogP5.53
Rot. Bonds12

About 1-[2-methyl-2-(octyldisulfanyl)propyl]-4-propan-2-ylpiperazine

1-[2-methyl-2-(octyldisulfanyl)propyl]-4-propan-2-ylpiperazine (PubChem CID 144974162) has the molecular formula C19H40N2S2 and a molecular weight of 360.68 g/mol. Its IUPAC name is 1-[2-methyl-2-(octyldisulfanyl)propyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[2-methyl-2-(octyldisulfanyl)propyl]-4-propan-2-ylpiperazine
PubChem CID144974162
Molecular FormulaC19H40N2S2
Molecular Weight360.68 g/mol
Exact Mass360.26
IUPAC Name1-[2-methyl-2-(octyldisulfanyl)propyl]-4-propan-2-ylpiperazine
SMILESCCCCCCCCSSC(C)(C)CN1CCN(C(C)C)CC1
InChIInChI=1S/C19H40N2S2/c1-6-7-8-9-10-11-16-22-23-19(4,5)17-20-12-14-21(15-13-20)18(2)3/h18H,6-17H2,1-5H3
InChIKeyRIBPQTAVLAKNRW-UHFFFAOYSA-N
XLogP5.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.68
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methyl-2-(pentyldisulfanyl)propyl]-4-propan-2-ylpiperazine
CID 144842889
1-[2-(hexyldisulfanyl)-2-methylpropyl]piperazine
CID 118569824
4-octyl-1-propan-2-ylpiperidine
CID 167231286
1-(2,2,4,4,5-pentamethylhexyl)-4-propan-2-ylpiperazine
CID 162767005
2-ethyl-N-methyl-2-[(4-propan-2-ylpiperazin-1-yl)methyl]butan-1-amine
CID 55051637
5-(4-propan-2-ylpiperazin-1-yl)pentan-1-ol
CID 22218549
N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]heptan-2-amine
CID 62560602
1,4-bis(decylsulfanyl)piperazine
CID 163559724
1-(propan-2-yldisulfanyl)hexane
CID 536197
2-(4-nonylpiperazin-1-yl)propanoic acid
CID 62310084
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]heptan-1-amine
CID 43362658
1-[(3-nonylphenyl)methyl]-4-propan-2-ylpiperazine
CID 167109777

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-2-(octyldisulfanyl)propyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[2-methyl-2-(octyldisulfanyl)propyl]-4-propan-2-ylpiperazine (CID 144974162) is 1-[2-methyl-2-(octyldisulfanyl)propyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[2-methyl-2-(octyldisulfanyl)propyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[2-methyl-2-(octyldisulfanyl)propyl]-4-propan-2-ylpiperazine is CCCCCCCCSSC(C)(C)CN1CCN(C(C)C)CC1.
What is the InChIKey of 1-[2-methyl-2-(octyldisulfanyl)propyl]-4-propan-2-ylpiperazine?
The InChIKey is RIBPQTAVLAKNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N2S2/c1-6-7-8-9-10-11-16-22-23-19(4,5)17-20-12-14-21(15-13-20)18(2)3/h18H,6-17H2,1-5H3.
What are the key properties of 1-[2-methyl-2-(octyldisulfanyl)propyl]-4-propan-2-ylpiperazine?
1-[2-methyl-2-(octyldisulfanyl)propyl]-4-propan-2-ylpiperazine has a molecular weight of 360.68 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-2-(octyldisulfanyl)propyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 144974162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).