1-[(E)-3-methylsulfanyl-1-piperidin-1-ium-1-ylidene-3-propylsulfanylprop-2-enyl]piperidine iodide

C17H31IN2S2 — CID 134919918

IUPAC1-[(E)-3-methylsulfanyl-1-piperidin-1-ium-1-ylidene-3-propylsulfanylprop-2-enyl]piperidine iodide
SMILESCCCS/C(=C/C(N1CCCCC1)=[N+]1CCCCC1)SC.[I-]
InChIInChI=1S/C17H31N2S2.HI/c1-3-14-21-17(20-2)15-16(18-10-6-4-7-11-18)19-12-8-5-9-13-19;/h15H,3-14H2,1-2H3;1H/q+1;/p-1/b17-15+;
InChIKeyXMEWHBHXDJTGBR-INTLEYBYSA-M
MW454.49 g/mol
LogP1.42
Rot. Bonds5

About 1-[(E)-3-methylsulfanyl-1-piperidin-1-ium-1-ylidene-3-propylsulfanylprop-2-enyl]piperidine iodide

1-[(E)-3-methylsulfanyl-1-piperidin-1-ium-1-ylidene-3-propylsulfanylprop-2-enyl]piperidine iodide (PubChem CID 134919918) has the molecular formula C17H31IN2S2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 1-[(E)-3-methylsulfanyl-1-piperidin-1-ium-1-ylidene-3-propylsulfanylprop-2-enyl]piperidine iodide.

Molecular Properties

Compound Name1-[(E)-3-methylsulfanyl-1-piperidin-1-ium-1-ylidene-3-propylsulfanylprop-2-enyl]piperidine iodide
PubChem CID134919918
Molecular FormulaC17H31IN2S2
Molecular Weight454.49 g/mol
Exact Mass454.10
IUPAC Name1-[(E)-3-methylsulfanyl-1-piperidin-1-ium-1-ylidene-3-propylsulfanylprop-2-enyl]piperidine iodide
SMILESCCCS/C(=C/C(N1CCCCC1)=[N+]1CCCCC1)SC.[I-]
InChIInChI=1S/C17H31N2S2.HI/c1-3-14-21-17(20-2)15-16(18-10-6-4-7-11-18)19-12-8-5-9-13-19;/h15H,3-14H2,1-2H3;1H/q+1;/p-1/b17-15+;
InChIKeyXMEWHBHXDJTGBR-INTLEYBYSA-M
XLogP1.42
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-methylsulfanyl-1-piperidin-1-ium-1-ylidene-3-propylsulfanylprop-2-enyl]piperidine iodide?
The IUPAC name of 1-[(E)-3-methylsulfanyl-1-piperidin-1-ium-1-ylidene-3-propylsulfanylprop-2-enyl]piperidine iodide (CID 134919918) is 1-[(E)-3-methylsulfanyl-1-piperidin-1-ium-1-ylidene-3-propylsulfanylprop-2-enyl]piperidine iodide.
What is the SMILES notation for 1-[(E)-3-methylsulfanyl-1-piperidin-1-ium-1-ylidene-3-propylsulfanylprop-2-enyl]piperidine iodide?
The canonical SMILES for 1-[(E)-3-methylsulfanyl-1-piperidin-1-ium-1-ylidene-3-propylsulfanylprop-2-enyl]piperidine iodide is CCCS/C(=C/C(N1CCCCC1)=[N+]1CCCCC1)SC.[I-].
What is the InChIKey of 1-[(E)-3-methylsulfanyl-1-piperidin-1-ium-1-ylidene-3-propylsulfanylprop-2-enyl]piperidine iodide?
The InChIKey is XMEWHBHXDJTGBR-INTLEYBYSA-M. The full InChI is InChI=1S/C17H31N2S2.HI/c1-3-14-21-17(20-2)15-16(18-10-6-4-7-11-18)19-12-8-5-9-13-19;/h15H,3-14H2,1-2H3;1H/q+1;/p-1/b17-15+;.
What are the key properties of 1-[(E)-3-methylsulfanyl-1-piperidin-1-ium-1-ylidene-3-propylsulfanylprop-2-enyl]piperidine iodide?
1-[(E)-3-methylsulfanyl-1-piperidin-1-ium-1-ylidene-3-propylsulfanylprop-2-enyl]piperidine iodide has a molecular weight of 454.49 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-methylsulfanyl-1-piperidin-1-ium-1-ylidene-3-propylsulfanylprop-2-enyl]piperidine iodide is sourced from PubChem (CID 134919918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).