ethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium

C16H34NS+ — CID 166750025

IUPACethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium
SMILESC/C=C(/CCC)SCC[N+](CC)(CCC)CCC
InChIInChI=1S/C16H34NS/c1-6-11-16(9-4)18-15-14-17(10-5,12-7-2)13-8-3/h9H,6-8,10-15H2,1-5H3/q+1/b16-9-
InChIKeyWENHSHDXTIZNDY-SXGWCWSVSA-N
MW272.52 g/mol
LogP5.08
Rot. Bonds11

About ethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium

ethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium (PubChem CID 166750025) has the molecular formula C16H34NS+ and a molecular weight of 272.52 g/mol. Its IUPAC name is ethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium.

Molecular Properties

Compound Nameethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium
PubChem CID166750025
Molecular FormulaC16H34NS+
Molecular Weight272.52 g/mol
Exact Mass272.24
IUPAC Nameethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium
SMILESC/C=C(/CCC)SCC[N+](CC)(CCC)CCC
InChIInChI=1S/C16H34NS/c1-6-11-16(9-4)18-15-14-17(10-5,12-7-2)13-8-3/h9H,6-8,10-15H2,1-5H3/q+1/b16-9-
InChIKeyWENHSHDXTIZNDY-SXGWCWSVSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium?
The IUPAC name of ethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium (CID 166750025) is ethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium.
What is the SMILES notation for ethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium?
The canonical SMILES for ethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium is C/C=C(/CCC)SCC[N+](CC)(CCC)CCC.
What is the InChIKey of ethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium?
The InChIKey is WENHSHDXTIZNDY-SXGWCWSVSA-N. The full InChI is InChI=1S/C16H34NS/c1-6-11-16(9-4)18-15-14-17(10-5,12-7-2)13-8-3/h9H,6-8,10-15H2,1-5H3/q+1/b16-9-.
What are the key properties of ethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium?
ethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium has a molecular weight of 272.52 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[(Z)-hex-2-en-3-yl]sulfanylethyl]-dipropylazanium is sourced from PubChem (CID 166750025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).