(2Z)-2-(1-ethoxy-3-methylbut-2-enylidene)-1-methylindol-1-ium

C16H20NO+ — CID 134856552

IUPAC(2Z)-2-(1-ethoxy-3-methylbut-2-enylidene)-1-methylindol-1-ium
SMILESCCO/C(C=C(C)C)=C1/C=c2ccccc2=[N+]1C
InChIInChI=1S/C16H20NO/c1-5-18-16(10-12(2)3)15-11-13-8-6-7-9-14(13)17(15)4/h6-11H,5H2,1-4H3/q+1/b16-15-
InChIKeyMEQPODLRRSARSG-NXVVXOECSA-N
MW242.34 g/mol
LogP1.82
Rot. Bonds3

About (2Z)-2-(1-ethoxy-3-methylbut-2-enylidene)-1-methylindol-1-ium

(2Z)-2-(1-ethoxy-3-methylbut-2-enylidene)-1-methylindol-1-ium (PubChem CID 134856552) has the molecular formula C16H20NO+ and a molecular weight of 242.34 g/mol. Its IUPAC name is (2Z)-2-(1-ethoxy-3-methylbut-2-enylidene)-1-methylindol-1-ium.

Molecular Properties

Compound Name(2Z)-2-(1-ethoxy-3-methylbut-2-enylidene)-1-methylindol-1-ium
PubChem CID134856552
Molecular FormulaC16H20NO+
Molecular Weight242.34 g/mol
Exact Mass242.15
IUPAC Name(2Z)-2-(1-ethoxy-3-methylbut-2-enylidene)-1-methylindol-1-ium
SMILESCCO/C(C=C(C)C)=C1/C=c2ccccc2=[N+]1C
InChIInChI=1S/C16H20NO/c1-5-18-16(10-12(2)3)15-11-13-8-6-7-9-14(13)17(15)4/h6-11H,5H2,1-4H3/q+1/b16-15-
InChIKeyMEQPODLRRSARSG-NXVVXOECSA-N
XLogP1.82
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-ethoxy-3-methylbut-2-enylidene)-1-methylindol-1-ium?
The IUPAC name of (2Z)-2-(1-ethoxy-3-methylbut-2-enylidene)-1-methylindol-1-ium (CID 134856552) is (2Z)-2-(1-ethoxy-3-methylbut-2-enylidene)-1-methylindol-1-ium.
What is the SMILES notation for (2Z)-2-(1-ethoxy-3-methylbut-2-enylidene)-1-methylindol-1-ium?
The canonical SMILES for (2Z)-2-(1-ethoxy-3-methylbut-2-enylidene)-1-methylindol-1-ium is CCO/C(C=C(C)C)=C1/C=c2ccccc2=[N+]1C.
What is the InChIKey of (2Z)-2-(1-ethoxy-3-methylbut-2-enylidene)-1-methylindol-1-ium?
The InChIKey is MEQPODLRRSARSG-NXVVXOECSA-N. The full InChI is InChI=1S/C16H20NO/c1-5-18-16(10-12(2)3)15-11-13-8-6-7-9-14(13)17(15)4/h6-11H,5H2,1-4H3/q+1/b16-15-.
What are the key properties of (2Z)-2-(1-ethoxy-3-methylbut-2-enylidene)-1-methylindol-1-ium?
(2Z)-2-(1-ethoxy-3-methylbut-2-enylidene)-1-methylindol-1-ium has a molecular weight of 242.34 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-ethoxy-3-methylbut-2-enylidene)-1-methylindol-1-ium is sourced from PubChem (CID 134856552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).