1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium

C13H15N2+ — CID 6140494

IUPAC1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium
SMILESCC[n+]1ccccc1/C=C/c1cc[nH]c1
InChIInChI=1S/C13H14N2/c1-2-15-10-4-3-5-13(15)7-6-12-8-9-14-11-12/h3-11H,2H2,1H3/p+1
InChIKeyHDPRKTARSDWOPC-UHFFFAOYSA-O
MW199.28 g/mol
LogP2.49
Rot. Bonds3

About 1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium

1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium (PubChem CID 6140494) has the molecular formula C13H15N2+ and a molecular weight of 199.28 g/mol. Its IUPAC name is 1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium
PubChem CID6140494
Molecular FormulaC13H15N2+
Molecular Weight199.28 g/mol
Exact Mass199.12
IUPAC Name1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium
SMILESCC[n+]1ccccc1/C=C/c1cc[nH]c1
InChIInChI=1S/C13H14N2/c1-2-15-10-4-3-5-13(15)7-6-12-8-9-14-11-12/h3-11H,2H2,1H3/p+1
InChIKeyHDPRKTARSDWOPC-UHFFFAOYSA-O
XLogP2.49
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium?
The IUPAC name of 1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium (CID 6140494) is 1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium.
What is the SMILES notation for 1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium?
The canonical SMILES for 1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium is CC[n+]1ccccc1/C=C/c1cc[nH]c1.
What is the InChIKey of 1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium?
The InChIKey is HDPRKTARSDWOPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H14N2/c1-2-15-10-4-3-5-13(15)7-6-12-8-9-14-11-12/h3-11H,2H2,1H3/p+1.
What are the key properties of 1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium?
1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium has a molecular weight of 199.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium is sourced from PubChem (CID 6140494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).