1-(4-hexadecylsulfanyl-5-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium iodide

C25H46INS3 — CID 18526537

IUPAC1-(4-hexadecylsulfanyl-5-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium iodide
SMILESCCCCCCCCCCCCCCCCSc1sc(=[N+]2CCCCC2)sc1C.[I-]
InChIInChI=1S/C25H46NS3.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-24-23(2)28-25(29-24)26-20-17-16-18-21-26;/h3-22H2,1-2H3;1H/q+1;/p-1
InChIKeyVJPYAPMYSLRCFI-UHFFFAOYSA-M
MW583.76 g/mol
LogP5.65
Rot. Bonds16

About 1-(4-hexadecylsulfanyl-5-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium iodide

1-(4-hexadecylsulfanyl-5-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium iodide (PubChem CID 18526537) has the molecular formula C25H46INS3 and a molecular weight of 583.76 g/mol. Its IUPAC name is 1-(4-hexadecylsulfanyl-5-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium iodide.

Molecular Properties

Compound Name1-(4-hexadecylsulfanyl-5-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium iodide
PubChem CID18526537
Molecular FormulaC25H46INS3
Molecular Weight583.76 g/mol
Exact Mass583.18
IUPAC Name1-(4-hexadecylsulfanyl-5-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium iodide
SMILESCCCCCCCCCCCCCCCCSc1sc(=[N+]2CCCCC2)sc1C.[I-]
InChIInChI=1S/C25H46NS3.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-24-23(2)28-25(29-24)26-20-17-16-18-21-26;/h3-22H2,1-2H3;1H/q+1;/p-1
InChIKeyVJPYAPMYSLRCFI-UHFFFAOYSA-M
XLogP5.65
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.76
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-nonylsulfanyl-1,3-thiazol-2-amine
CID 43129559
5-hexylsulfanyl-4-methyl-1,3-thiazol-2-amine
CID 29006653
5,6-bis(hexadecylsulfanyl)-2,3-dihydro-1,4-dithiine
CID 3117137
cyclopropane;icosane
CID 162221728
cyclopropane;octadecane
CID 174865519
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-dodecylsulfanylicosane
CID 87077505
1-nonylsulfanyldodecane
CID 87077738
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexadecylsulfanyl-5-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium iodide?
The IUPAC name of 1-(4-hexadecylsulfanyl-5-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium iodide (CID 18526537) is 1-(4-hexadecylsulfanyl-5-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium iodide.
What is the SMILES notation for 1-(4-hexadecylsulfanyl-5-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium iodide?
The canonical SMILES for 1-(4-hexadecylsulfanyl-5-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium iodide is CCCCCCCCCCCCCCCCSc1sc(=[N+]2CCCCC2)sc1C.[I-].
What is the InChIKey of 1-(4-hexadecylsulfanyl-5-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium iodide?
The InChIKey is VJPYAPMYSLRCFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H46NS3.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-24-23(2)28-25(29-24)26-20-17-16-18-21-26;/h3-22H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(4-hexadecylsulfanyl-5-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium iodide?
1-(4-hexadecylsulfanyl-5-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium iodide has a molecular weight of 583.76 g/mol, XLogP of 5.65, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexadecylsulfanyl-5-methyl-1,3-dithiol-2-ylidene)piperidin-1-ium iodide is sourced from PubChem (CID 18526537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).