4-(1-methylimidazol-1-ium-1-yl)butan-1-amine

C8H16N3+ — CID 70491308

IUPAC4-(1-methylimidazol-1-ium-1-yl)butan-1-amine
SMILESC[N+]1(CCCCN)C=CN=C1
InChIInChI=1S/C8H16N3/c1-11(6-3-2-4-9)7-5-10-8-11/h5,7-8H,2-4,6,9H2,1H3/q+1
InChIKeyVFTQHRCFVYGGCS-UHFFFAOYSA-N
MW154.24 g/mol
LogP0.69
Rot. Bonds4

About 4-(1-methylimidazol-1-ium-1-yl)butan-1-amine

4-(1-methylimidazol-1-ium-1-yl)butan-1-amine (PubChem CID 70491308) has the molecular formula C8H16N3+ and a molecular weight of 154.24 g/mol. Its IUPAC name is 4-(1-methylimidazol-1-ium-1-yl)butan-1-amine.

Molecular Properties

Compound Name4-(1-methylimidazol-1-ium-1-yl)butan-1-amine
PubChem CID70491308
Molecular FormulaC8H16N3+
Molecular Weight154.24 g/mol
Exact Mass154.13
IUPAC Name4-(1-methylimidazol-1-ium-1-yl)butan-1-amine
SMILESC[N+]1(CCCCN)C=CN=C1
InChIInChI=1S/C8H16N3/c1-11(6-3-2-4-9)7-5-10-8-11/h5,7-8H,2-4,6,9H2,1H3/q+1
InChIKeyVFTQHRCFVYGGCS-UHFFFAOYSA-N
XLogP0.69
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylimidazol-1-ium-1-yl)butan-1-amine?
The IUPAC name of 4-(1-methylimidazol-1-ium-1-yl)butan-1-amine (CID 70491308) is 4-(1-methylimidazol-1-ium-1-yl)butan-1-amine.
What is the SMILES notation for 4-(1-methylimidazol-1-ium-1-yl)butan-1-amine?
The canonical SMILES for 4-(1-methylimidazol-1-ium-1-yl)butan-1-amine is C[N+]1(CCCCN)C=CN=C1.
What is the InChIKey of 4-(1-methylimidazol-1-ium-1-yl)butan-1-amine?
The InChIKey is VFTQHRCFVYGGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N3/c1-11(6-3-2-4-9)7-5-10-8-11/h5,7-8H,2-4,6,9H2,1H3/q+1.
What are the key properties of 4-(1-methylimidazol-1-ium-1-yl)butan-1-amine?
4-(1-methylimidazol-1-ium-1-yl)butan-1-amine has a molecular weight of 154.24 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylimidazol-1-ium-1-yl)butan-1-amine is sourced from PubChem (CID 70491308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).