2-(1-methylimidazol-4-yl)ethylazanium

C6H12N3+ — CID 25245502

IUPAC2-(1-methylimidazol-4-yl)ethylazanium
SMILESCn1cnc(CC[NH3+])c1
InChIInChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+1
InChIKeyFHQDWPCFSJMNCT-UHFFFAOYSA-O
MW126.18 g/mol
LogP-0.80
Rot. Bonds2

About 2-(1-methylimidazol-4-yl)ethylazanium

2-(1-methylimidazol-4-yl)ethylazanium (PubChem CID 25245502) has the molecular formula C6H12N3+ and a molecular weight of 126.18 g/mol. Its IUPAC name is 2-(1-methylimidazol-4-yl)ethylazanium.

Molecular Properties

Compound Name2-(1-methylimidazol-4-yl)ethylazanium
PubChem CID25245502
Molecular FormulaC6H12N3+
Molecular Weight126.18 g/mol
Exact Mass126.10
IUPAC Name2-(1-methylimidazol-4-yl)ethylazanium
SMILESCn1cnc(CC[NH3+])c1
InChIInChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+1
InChIKeyFHQDWPCFSJMNCT-UHFFFAOYSA-O
XLogP-0.80
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-4-yl)ethylazanium?
The IUPAC name of 2-(1-methylimidazol-4-yl)ethylazanium (CID 25245502) is 2-(1-methylimidazol-4-yl)ethylazanium.
What is the SMILES notation for 2-(1-methylimidazol-4-yl)ethylazanium?
The canonical SMILES for 2-(1-methylimidazol-4-yl)ethylazanium is Cn1cnc(CC[NH3+])c1.
What is the InChIKey of 2-(1-methylimidazol-4-yl)ethylazanium?
The InChIKey is FHQDWPCFSJMNCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+1.
What are the key properties of 2-(1-methylimidazol-4-yl)ethylazanium?
2-(1-methylimidazol-4-yl)ethylazanium has a molecular weight of 126.18 g/mol, XLogP of -0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-4-yl)ethylazanium is sourced from PubChem (CID 25245502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).