2-(1-ethoxyethenyl)-1,1,5-trimethylpyrrol-1-ium-3-amine

C11H19N2O+ — CID 123967918

IUPAC2-(1-ethoxyethenyl)-1,1,5-trimethylpyrrol-1-ium-3-amine
SMILESC=C(OCC)C1=C(N)C=C(C)[N+]1(C)C
InChIInChI=1S/C11H19N2O/c1-6-14-9(3)11-10(12)7-8(2)13(11,4)5/h7H,3,6,12H2,1-2,4-5H3/q+1
InChIKeyUYJZBXATPRGDKW-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.70
Rot. Bonds3

About 2-(1-ethoxyethenyl)-1,1,5-trimethylpyrrol-1-ium-3-amine

2-(1-ethoxyethenyl)-1,1,5-trimethylpyrrol-1-ium-3-amine (PubChem CID 123967918) has the molecular formula C11H19N2O+ and a molecular weight of 195.29 g/mol. Its IUPAC name is 2-(1-ethoxyethenyl)-1,1,5-trimethylpyrrol-1-ium-3-amine.

Molecular Properties

Compound Name2-(1-ethoxyethenyl)-1,1,5-trimethylpyrrol-1-ium-3-amine
PubChem CID123967918
Molecular FormulaC11H19N2O+
Molecular Weight195.29 g/mol
Exact Mass195.15
IUPAC Name2-(1-ethoxyethenyl)-1,1,5-trimethylpyrrol-1-ium-3-amine
SMILESC=C(OCC)C1=C(N)C=C(C)[N+]1(C)C
InChIInChI=1S/C11H19N2O/c1-6-14-9(3)11-10(12)7-8(2)13(11,4)5/h7H,3,6,12H2,1-2,4-5H3/q+1
InChIKeyUYJZBXATPRGDKW-UHFFFAOYSA-N
XLogP1.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-5-methylidene-2H-furan-3-amine
CID 58174606
4-propyl-2H-furo[3,2-b]pyridin-6-amine
CID 67715089
(3Z)-5-[2-(dimethylamino)ethoxy]hexa-1,3,5-trien-2-amine
CID 88957062
(3E,5E)-6-[2-(diethylamino)ethoxy]hepta-1,3,5-trien-3-amine
CID 142260517
(3Z)-5-(2-pyrrolidin-1-ylethoxy)hexa-1,3,5-trien-2-amine
CID 144398265
(2E,4Z)-6-(2-pyrrolidin-1-ylethoxy)hepta-2,4,6-trien-3-amine
CID 146187107
(2Z,4E)-6-methoxy-5-N-methylhepta-2,4,6-triene-2,5-diamine
CID 146288774
(3Z)-N-(2-buta-1,3-dien-2-yloxyethyl)-N-methylhexa-1,3,5-trien-2-amine
CID 170005059
N-[2-[[(3E,5E,7E)-1-prop-1-en-2-yl-2,9-dihydroazonin-5-yl]oxy]ethyl]propan-2-amine
CID 143581200

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxyethenyl)-1,1,5-trimethylpyrrol-1-ium-3-amine?
The IUPAC name of 2-(1-ethoxyethenyl)-1,1,5-trimethylpyrrol-1-ium-3-amine (CID 123967918) is 2-(1-ethoxyethenyl)-1,1,5-trimethylpyrrol-1-ium-3-amine.
What is the SMILES notation for 2-(1-ethoxyethenyl)-1,1,5-trimethylpyrrol-1-ium-3-amine?
The canonical SMILES for 2-(1-ethoxyethenyl)-1,1,5-trimethylpyrrol-1-ium-3-amine is C=C(OCC)C1=C(N)C=C(C)[N+]1(C)C.
What is the InChIKey of 2-(1-ethoxyethenyl)-1,1,5-trimethylpyrrol-1-ium-3-amine?
The InChIKey is UYJZBXATPRGDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O/c1-6-14-9(3)11-10(12)7-8(2)13(11,4)5/h7H,3,6,12H2,1-2,4-5H3/q+1.
What are the key properties of 2-(1-ethoxyethenyl)-1,1,5-trimethylpyrrol-1-ium-3-amine?
2-(1-ethoxyethenyl)-1,1,5-trimethylpyrrol-1-ium-3-amine has a molecular weight of 195.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethenyl)-1,1,5-trimethylpyrrol-1-ium-3-amine is sourced from PubChem (CID 123967918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).