2-(3-methylimidazol-3-ium-1-yl)-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-[2-(3-methyl-3H-pyrrol-1-ium-1-yl)ethyl]ethanamine

C19H31N6+3 — CID 59798513

IUPAC2-(3-methylimidazol-3-ium-1-yl)-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-[2-(3-methyl-3H-pyrrol-1-ium-1-yl)ethyl]ethanamine
SMILESCC1C=C[N+](CCN(CCn2cc[n+](C)c2)CCn2cc[n+](C)c2)=C1
InChIInChI=1S/C19H31N6/c1-19-4-5-23(16-19)13-10-22(11-14-24-8-6-20(2)17-24)12-15-25-9-7-21(3)18-25/h4-9,16-19H,10-15H2,1-3H3/q+3
InChIKeyGTEQOJCHDMAKHB-UHFFFAOYSA-N
MW343.50 g/mol
LogP0.19
Rot. Bonds9

About 2-(3-methylimidazol-3-ium-1-yl)-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-[2-(3-methyl-3H-pyrrol-1-ium-1-yl)ethyl]ethanamine

2-(3-methylimidazol-3-ium-1-yl)-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-[2-(3-methyl-3H-pyrrol-1-ium-1-yl)ethyl]ethanamine (PubChem CID 59798513) has the molecular formula C19H31N6+3 and a molecular weight of 343.50 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-[2-(3-methyl-3H-pyrrol-1-ium-1-yl)ethyl]ethanamine.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-[2-(3-methyl-3H-pyrrol-1-ium-1-yl)ethyl]ethanamine
PubChem CID59798513
Molecular FormulaC19H31N6+3
Molecular Weight343.50 g/mol
Exact Mass343.26
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-[2-(3-methyl-3H-pyrrol-1-ium-1-yl)ethyl]ethanamine
SMILESCC1C=C[N+](CCN(CCn2cc[n+](C)c2)CCn2cc[n+](C)c2)=C1
InChIInChI=1S/C19H31N6/c1-19-4-5-23(16-19)13-10-22(11-14-24-8-6-20(2)17-24)12-15-25-9-7-21(3)18-25/h4-9,16-19H,10-15H2,1-3H3/q+3
InChIKeyGTEQOJCHDMAKHB-UHFFFAOYSA-N
XLogP0.19
TPSA23.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-methylimidazol-3-ium-1-yl)-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-[2-(3-methyl-3H-pyrrol-1-ium-1-yl)ethyl]ethanamine 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 2-(3-methylimidazol-3-ium-1-yl)-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-[2-(3-methyl-3H-pyrrol-1-ium-1-yl)ethyl]ethanamine?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-[2-(3-methyl-3H-pyrrol-1-ium-1-yl)ethyl]ethanamine (CID 59798513) is 2-(3-methylimidazol-3-ium-1-yl)-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-[2-(3-methyl-3H-pyrrol-1-ium-1-yl)ethyl]ethanamine.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-[2-(3-methyl-3H-pyrrol-1-ium-1-yl)ethyl]ethanamine?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-[2-(3-methyl-3H-pyrrol-1-ium-1-yl)ethyl]ethanamine is CC1C=C[N+](CCN(CCn2cc[n+](C)c2)CCn2cc[n+](C)c2)=C1.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-[2-(3-methyl-3H-pyrrol-1-ium-1-yl)ethyl]ethanamine?
The InChIKey is GTEQOJCHDMAKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N6/c1-19-4-5-23(16-19)13-10-22(11-14-24-8-6-20(2)17-24)12-15-25-9-7-21(3)18-25/h4-9,16-19H,10-15H2,1-3H3/q+3.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-[2-(3-methyl-3H-pyrrol-1-ium-1-yl)ethyl]ethanamine?
2-(3-methylimidazol-3-ium-1-yl)-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-[2-(3-methyl-3H-pyrrol-1-ium-1-yl)ethyl]ethanamine has a molecular weight of 343.50 g/mol, XLogP of 0.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-[2-(3-methyl-3H-pyrrol-1-ium-1-yl)ethyl]ethanamine is sourced from PubChem (CID 59798513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).