3-ethenyl-1-[4-(3-ethenyl-2-methyl-3H-pyrrol-1-ium-1-yl)butyl]-2-methyl-3H-pyrrol-1-ium

C18H26N2+2 — CID 171628731

IUPAC3-ethenyl-1-[4-(3-ethenyl-2-methyl-3H-pyrrol-1-ium-1-yl)butyl]-2-methyl-3H-pyrrol-1-ium
SMILESC=CC1C=C[N+](CCCC[N+]2=C(C)C(C=C)C=C2)=C1C
InChIInChI=1S/C18H26N2/c1-5-17-9-13-19(15(17)3)11-7-8-12-20-14-10-18(6-2)16(20)4/h5-6,9-10,13-14,17-18H,1-2,7-8,11-12H2,3-4H3/q+2
InChIKeyVVXKWSDHFIGIAL-UHFFFAOYSA-N
MW270.42 g/mol
LogP3.37
Rot. Bonds7

About 3-ethenyl-1-[4-(3-ethenyl-2-methyl-3H-pyrrol-1-ium-1-yl)butyl]-2-methyl-3H-pyrrol-1-ium

3-ethenyl-1-[4-(3-ethenyl-2-methyl-3H-pyrrol-1-ium-1-yl)butyl]-2-methyl-3H-pyrrol-1-ium (PubChem CID 171628731) has the molecular formula C18H26N2+2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 3-ethenyl-1-[4-(3-ethenyl-2-methyl-3H-pyrrol-1-ium-1-yl)butyl]-2-methyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name3-ethenyl-1-[4-(3-ethenyl-2-methyl-3H-pyrrol-1-ium-1-yl)butyl]-2-methyl-3H-pyrrol-1-ium
PubChem CID171628731
Molecular FormulaC18H26N2+2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name3-ethenyl-1-[4-(3-ethenyl-2-methyl-3H-pyrrol-1-ium-1-yl)butyl]-2-methyl-3H-pyrrol-1-ium
SMILESC=CC1C=C[N+](CCCC[N+]2=C(C)C(C=C)C=C2)=C1C
InChIInChI=1S/C18H26N2/c1-5-17-9-13-19(15(17)3)11-7-8-12-20-14-10-18(6-2)16(20)4/h5-6,9-10,13-14,17-18H,1-2,7-8,11-12H2,3-4H3/q+2
InChIKeyVVXKWSDHFIGIAL-UHFFFAOYSA-N
XLogP3.37
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-ethenyl-1-[4-(3-ethenyl-2-methyl-3H-pyrrol-1-ium-1-yl)butyl]-2-methyl-3H-pyrrol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1-[4-(3-ethenyl-2-methyl-3H-pyrrol-1-ium-1-yl)butyl]-2-methyl-3H-pyrrol-1-ium?
The IUPAC name of 3-ethenyl-1-[4-(3-ethenyl-2-methyl-3H-pyrrol-1-ium-1-yl)butyl]-2-methyl-3H-pyrrol-1-ium (CID 171628731) is 3-ethenyl-1-[4-(3-ethenyl-2-methyl-3H-pyrrol-1-ium-1-yl)butyl]-2-methyl-3H-pyrrol-1-ium.
What is the SMILES notation for 3-ethenyl-1-[4-(3-ethenyl-2-methyl-3H-pyrrol-1-ium-1-yl)butyl]-2-methyl-3H-pyrrol-1-ium?
The canonical SMILES for 3-ethenyl-1-[4-(3-ethenyl-2-methyl-3H-pyrrol-1-ium-1-yl)butyl]-2-methyl-3H-pyrrol-1-ium is C=CC1C=C[N+](CCCC[N+]2=C(C)C(C=C)C=C2)=C1C.
What is the InChIKey of 3-ethenyl-1-[4-(3-ethenyl-2-methyl-3H-pyrrol-1-ium-1-yl)butyl]-2-methyl-3H-pyrrol-1-ium?
The InChIKey is VVXKWSDHFIGIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c1-5-17-9-13-19(15(17)3)11-7-8-12-20-14-10-18(6-2)16(20)4/h5-6,9-10,13-14,17-18H,1-2,7-8,11-12H2,3-4H3/q+2.
What are the key properties of 3-ethenyl-1-[4-(3-ethenyl-2-methyl-3H-pyrrol-1-ium-1-yl)butyl]-2-methyl-3H-pyrrol-1-ium?
3-ethenyl-1-[4-(3-ethenyl-2-methyl-3H-pyrrol-1-ium-1-yl)butyl]-2-methyl-3H-pyrrol-1-ium has a molecular weight of 270.42 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-[4-(3-ethenyl-2-methyl-3H-pyrrol-1-ium-1-yl)butyl]-2-methyl-3H-pyrrol-1-ium is sourced from PubChem (CID 171628731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).