cyclopenta-2,4-dien-1-yl-dimethyl-[2-(4-methylthiophen-3-yl)oxyethyl]azanium

C14H20NOS+ — CID 102353305

IUPACcyclopenta-2,4-dien-1-yl-dimethyl-[2-(4-methylthiophen-3-yl)oxyethyl]azanium
SMILESCc1cscc1OCC[N+](C)(C)C1C=CC=C1
InChIInChI=1S/C14H20NOS/c1-12-10-17-11-14(12)16-9-8-15(2,3)13-6-4-5-7-13/h4-7,10-11,13H,8-9H2,1-3H3/q+1
InChIKeyQAVDAENXBNEFKB-UHFFFAOYSA-N
MW250.39 g/mol
LogP3.01
Rot. Bonds5

About cyclopenta-2,4-dien-1-yl-dimethyl-[2-(4-methylthiophen-3-yl)oxyethyl]azanium

cyclopenta-2,4-dien-1-yl-dimethyl-[2-(4-methylthiophen-3-yl)oxyethyl]azanium (PubChem CID 102353305) has the molecular formula C14H20NOS+ and a molecular weight of 250.39 g/mol. Its IUPAC name is cyclopenta-2,4-dien-1-yl-dimethyl-[2-(4-methylthiophen-3-yl)oxyethyl]azanium.

Molecular Properties

Compound Namecyclopenta-2,4-dien-1-yl-dimethyl-[2-(4-methylthiophen-3-yl)oxyethyl]azanium
PubChem CID102353305
Molecular FormulaC14H20NOS+
Molecular Weight250.39 g/mol
Exact Mass250.13
IUPAC Namecyclopenta-2,4-dien-1-yl-dimethyl-[2-(4-methylthiophen-3-yl)oxyethyl]azanium
SMILESCc1cscc1OCC[N+](C)(C)C1C=CC=C1
InChIInChI=1S/C14H20NOS/c1-12-10-17-11-14(12)16-9-8-15(2,3)13-6-4-5-7-13/h4-7,10-11,13H,8-9H2,1-3H3/q+1
InChIKeyQAVDAENXBNEFKB-UHFFFAOYSA-N
XLogP3.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 cyclopenta-2,4-dien-1-yl-dimethyl-[2-(4-methylthiophen-3-yl)oxyethyl]azanium?
The IUPAC name of cyclopenta-2,4-dien-1-yl-dimethyl-[2-(4-methylthiophen-3-yl)oxyethyl]azanium (CID 102353305) is cyclopenta-2,4-dien-1-yl-dimethyl-[2-(4-methylthiophen-3-yl)oxyethyl]azanium.
What is the SMILES notation for cyclopenta-2,4-dien-1-yl-dimethyl-[2-(4-methylthiophen-3-yl)oxyethyl]azanium?
The canonical SMILES for cyclopenta-2,4-dien-1-yl-dimethyl-[2-(4-methylthiophen-3-yl)oxyethyl]azanium is Cc1cscc1OCC[N+](C)(C)C1C=CC=C1.
What is the InChIKey of cyclopenta-2,4-dien-1-yl-dimethyl-[2-(4-methylthiophen-3-yl)oxyethyl]azanium?
The InChIKey is QAVDAENXBNEFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NOS/c1-12-10-17-11-14(12)16-9-8-15(2,3)13-6-4-5-7-13/h4-7,10-11,13H,8-9H2,1-3H3/q+1.
What are the key properties of cyclopenta-2,4-dien-1-yl-dimethyl-[2-(4-methylthiophen-3-yl)oxyethyl]azanium?
cyclopenta-2,4-dien-1-yl-dimethyl-[2-(4-methylthiophen-3-yl)oxyethyl]azanium has a molecular weight of 250.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-2,4-dien-1-yl-dimethyl-[2-(4-methylthiophen-3-yl)oxyethyl]azanium is sourced from PubChem (CID 102353305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).