hex-5-en-3-yl-dimethyl-(3-sulfanylpropyl)azanium chloride

C11H24ClNS — CID 175470493

IUPAChex-5-en-3-yl-dimethyl-(3-sulfanylpropyl)azanium chloride
SMILESC=CCC(CC)[N+](C)(C)CCCS.[Cl-]
InChIInChI=1S/C11H23NS.ClH/c1-5-8-11(6-2)12(3,4)9-7-10-13;/h5,11H,1,6-10H2,2-4H3;1H
InChIKeyAHUWZIJDACISFS-UHFFFAOYSA-N
MW237.84 g/mol
LogP-0.26
Rot. Bonds7

About hex-5-en-3-yl-dimethyl-(3-sulfanylpropyl)azanium chloride

hex-5-en-3-yl-dimethyl-(3-sulfanylpropyl)azanium chloride (PubChem CID 175470493) has the molecular formula C11H24ClNS and a molecular weight of 237.84 g/mol. Its IUPAC name is hex-5-en-3-yl-dimethyl-(3-sulfanylpropyl)azanium chloride.

Molecular Properties

Compound Namehex-5-en-3-yl-dimethyl-(3-sulfanylpropyl)azanium chloride
PubChem CID175470493
Molecular FormulaC11H24ClNS
Molecular Weight237.84 g/mol
Exact Mass237.13
IUPAC Namehex-5-en-3-yl-dimethyl-(3-sulfanylpropyl)azanium chloride
SMILESC=CCC(CC)[N+](C)(C)CCCS.[Cl-]
InChIInChI=1S/C11H23NS.ClH/c1-5-8-11(6-2)12(3,4)9-7-10-13;/h5,11H,1,6-10H2,2-4H3;1H
InChIKeyAHUWZIJDACISFS-UHFFFAOYSA-N
XLogP-0.26
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.84
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hex-5-en-3-yl-dimethyl-(3-sulfanylpropyl)azanium chloride?
The IUPAC name of hex-5-en-3-yl-dimethyl-(3-sulfanylpropyl)azanium chloride (CID 175470493) is hex-5-en-3-yl-dimethyl-(3-sulfanylpropyl)azanium chloride.
What is the SMILES notation for hex-5-en-3-yl-dimethyl-(3-sulfanylpropyl)azanium chloride?
The canonical SMILES for hex-5-en-3-yl-dimethyl-(3-sulfanylpropyl)azanium chloride is C=CCC(CC)[N+](C)(C)CCCS.[Cl-].
What is the InChIKey of hex-5-en-3-yl-dimethyl-(3-sulfanylpropyl)azanium chloride?
The InChIKey is AHUWZIJDACISFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS.ClH/c1-5-8-11(6-2)12(3,4)9-7-10-13;/h5,11H,1,6-10H2,2-4H3;1H.
What are the key properties of hex-5-en-3-yl-dimethyl-(3-sulfanylpropyl)azanium chloride?
hex-5-en-3-yl-dimethyl-(3-sulfanylpropyl)azanium chloride has a molecular weight of 237.84 g/mol, XLogP of -0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-en-3-yl-dimethyl-(3-sulfanylpropyl)azanium chloride is sourced from PubChem (CID 175470493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).