1-ethyl-3-propyl-1H-pyrrol-1-ium chloride

C9H16ClN — CID 171616063

IUPAC1-ethyl-3-propyl-1H-pyrrol-1-ium chloride
SMILESCCCC1=C[NH+](CC)C=C1.[Cl-]
InChIInChI=1S/C9H15N.ClH/c1-3-5-9-6-7-10(4-2)8-9;/h6-8H,3-5H2,1-2H3;1H
InChIKeyMZDLJDWZIYKUJS-UHFFFAOYSA-N
MW173.69 g/mol
LogP-1.89
Rot. Bonds3

About 1-ethyl-3-propyl-1H-pyrrol-1-ium chloride

1-ethyl-3-propyl-1H-pyrrol-1-ium chloride (PubChem CID 171616063) has the molecular formula C9H16ClN and a molecular weight of 173.69 g/mol. Its IUPAC name is 1-ethyl-3-propyl-1H-pyrrol-1-ium chloride.

Molecular Properties

Compound Name1-ethyl-3-propyl-1H-pyrrol-1-ium chloride
PubChem CID171616063
Molecular FormulaC9H16ClN
Molecular Weight173.69 g/mol
Exact Mass173.10
IUPAC Name1-ethyl-3-propyl-1H-pyrrol-1-ium chloride
SMILESCCCC1=C[NH+](CC)C=C1.[Cl-]
InChIInChI=1S/C9H15N.ClH/c1-3-5-9-6-7-10(4-2)8-9;/h6-8H,3-5H2,1-2H3;1H
InChIKeyMZDLJDWZIYKUJS-UHFFFAOYSA-N
XLogP-1.89
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.69
LogP ≤ 5-1.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-propyl-1H-pyrrol-1-ium chloride?
The IUPAC name of 1-ethyl-3-propyl-1H-pyrrol-1-ium chloride (CID 171616063) is 1-ethyl-3-propyl-1H-pyrrol-1-ium chloride.
What is the SMILES notation for 1-ethyl-3-propyl-1H-pyrrol-1-ium chloride?
The canonical SMILES for 1-ethyl-3-propyl-1H-pyrrol-1-ium chloride is CCCC1=C[NH+](CC)C=C1.[Cl-].
What is the InChIKey of 1-ethyl-3-propyl-1H-pyrrol-1-ium chloride?
The InChIKey is MZDLJDWZIYKUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N.ClH/c1-3-5-9-6-7-10(4-2)8-9;/h6-8H,3-5H2,1-2H3;1H.
What are the key properties of 1-ethyl-3-propyl-1H-pyrrol-1-ium chloride?
1-ethyl-3-propyl-1H-pyrrol-1-ium chloride has a molecular weight of 173.69 g/mol, XLogP of -1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-propyl-1H-pyrrol-1-ium chloride is sourced from PubChem (CID 171616063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).