1,1,4-trimethyl-4-methylsulfanylazepan-1-ium

C10H22NS+ — CID 130217507

IUPAC1,1,4-trimethyl-4-methylsulfanylazepan-1-ium
SMILESCSC1(C)CCC[N+](C)(C)CC1
InChIInChI=1S/C10H22NS/c1-10(12-4)6-5-8-11(2,3)9-7-10/h5-9H2,1-4H3/q+1
InChIKeyVGNQDSQMSQDACK-UHFFFAOYSA-N
MW188.36 g/mol
LogP2.37
Rot. Bonds1

About 1,1,4-trimethyl-4-methylsulfanylazepan-1-ium

1,1,4-trimethyl-4-methylsulfanylazepan-1-ium (PubChem CID 130217507) has the molecular formula C10H22NS+ and a molecular weight of 188.36 g/mol. Its IUPAC name is 1,1,4-trimethyl-4-methylsulfanylazepan-1-ium.

Molecular Properties

Compound Name1,1,4-trimethyl-4-methylsulfanylazepan-1-ium
PubChem CID130217507
Molecular FormulaC10H22NS+
Molecular Weight188.36 g/mol
Exact Mass188.15
IUPAC Name1,1,4-trimethyl-4-methylsulfanylazepan-1-ium
SMILESCSC1(C)CCC[N+](C)(C)CC1
InChIInChI=1S/C10H22NS/c1-10(12-4)6-5-8-11(2,3)9-7-10/h5-9H2,1-4H3/q+1
InChIKeyVGNQDSQMSQDACK-UHFFFAOYSA-N
XLogP2.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.36
LogP ≤ 52.37
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 1,1,4-trimethyl-4-methylsulfanylazepan-1-ium?
The IUPAC name of 1,1,4-trimethyl-4-methylsulfanylazepan-1-ium (CID 130217507) is 1,1,4-trimethyl-4-methylsulfanylazepan-1-ium.
What is the SMILES notation for 1,1,4-trimethyl-4-methylsulfanylazepan-1-ium?
The canonical SMILES for 1,1,4-trimethyl-4-methylsulfanylazepan-1-ium is CSC1(C)CCC[N+](C)(C)CC1.
What is the InChIKey of 1,1,4-trimethyl-4-methylsulfanylazepan-1-ium?
The InChIKey is VGNQDSQMSQDACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22NS/c1-10(12-4)6-5-8-11(2,3)9-7-10/h5-9H2,1-4H3/q+1.
What are the key properties of 1,1,4-trimethyl-4-methylsulfanylazepan-1-ium?
1,1,4-trimethyl-4-methylsulfanylazepan-1-ium has a molecular weight of 188.36 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trimethyl-4-methylsulfanylazepan-1-ium is sourced from PubChem (CID 130217507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).