[[2-tert-butyl-3-(2-methylsulfanylethyl)cyclopropyl]amino]methyl-trimethylazanium

C14H31N2S+ — CID 123908299

IUPAC[[2-tert-butyl-3-(2-methylsulfanylethyl)cyclopropyl]amino]methyl-trimethylazanium
SMILESCSCCC1C(NC[N+](C)(C)C)C1C(C)(C)C
InChIInChI=1S/C14H31N2S/c1-14(2,3)12-11(8-9-17-7)13(12)15-10-16(4,5)6/h11-13,15H,8-10H2,1-7H3/q+1
InChIKeySDEVROWFQNRFLO-UHFFFAOYSA-N
MW259.48 g/mol
LogP2.65
Rot. Bonds6

About [[2-tert-butyl-3-(2-methylsulfanylethyl)cyclopropyl]amino]methyl-trimethylazanium

[[2-tert-butyl-3-(2-methylsulfanylethyl)cyclopropyl]amino]methyl-trimethylazanium (PubChem CID 123908299) has the molecular formula C14H31N2S+ and a molecular weight of 259.48 g/mol. Its IUPAC name is [[2-tert-butyl-3-(2-methylsulfanylethyl)cyclopropyl]amino]methyl-trimethylazanium.

Molecular Properties

Compound Name[[2-tert-butyl-3-(2-methylsulfanylethyl)cyclopropyl]amino]methyl-trimethylazanium
PubChem CID123908299
Molecular FormulaC14H31N2S+
Molecular Weight259.48 g/mol
Exact Mass259.22
IUPAC Name[[2-tert-butyl-3-(2-methylsulfanylethyl)cyclopropyl]amino]methyl-trimethylazanium
SMILESCSCCC1C(NC[N+](C)(C)C)C1C(C)(C)C
InChIInChI=1S/C14H31N2S/c1-14(2,3)12-11(8-9-17-7)13(12)15-10-16(4,5)6/h11-13,15H,8-10H2,1-7H3/q+1
InChIKeySDEVROWFQNRFLO-UHFFFAOYSA-N
XLogP2.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-tert-butyl-3-(2-methylsulfanylethyl)cyclopropyl]amino]methyl-trimethylazanium?
The IUPAC name of [[2-tert-butyl-3-(2-methylsulfanylethyl)cyclopropyl]amino]methyl-trimethylazanium (CID 123908299) is [[2-tert-butyl-3-(2-methylsulfanylethyl)cyclopropyl]amino]methyl-trimethylazanium.
What is the SMILES notation for [[2-tert-butyl-3-(2-methylsulfanylethyl)cyclopropyl]amino]methyl-trimethylazanium?
The canonical SMILES for [[2-tert-butyl-3-(2-methylsulfanylethyl)cyclopropyl]amino]methyl-trimethylazanium is CSCCC1C(NC[N+](C)(C)C)C1C(C)(C)C.
What is the InChIKey of [[2-tert-butyl-3-(2-methylsulfanylethyl)cyclopropyl]amino]methyl-trimethylazanium?
The InChIKey is SDEVROWFQNRFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N2S/c1-14(2,3)12-11(8-9-17-7)13(12)15-10-16(4,5)6/h11-13,15H,8-10H2,1-7H3/q+1.
What are the key properties of [[2-tert-butyl-3-(2-methylsulfanylethyl)cyclopropyl]amino]methyl-trimethylazanium?
[[2-tert-butyl-3-(2-methylsulfanylethyl)cyclopropyl]amino]methyl-trimethylazanium has a molecular weight of 259.48 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-tert-butyl-3-(2-methylsulfanylethyl)cyclopropyl]amino]methyl-trimethylazanium is sourced from PubChem (CID 123908299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).