4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide

C14H20BrN3 — CID 87121283

IUPAC4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide
SMILESNCCCCn1cc[n+](Cc2ccccc2)c1.[Br-]
InChIInChI=1S/C14H20N3.BrH/c15-8-4-5-9-16-10-11-17(13-16)12-14-6-2-1-3-7-14;/h1-3,6-7,10-11,13H,4-5,8-9,12,15H2;1H/q+1;/p-1
InChIKeyTWBXFPQKYKLYEI-UHFFFAOYSA-M
MW310.24 g/mol
LogP-1.43
Rot. Bonds6

About 4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide

4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide (PubChem CID 87121283) has the molecular formula C14H20BrN3 and a molecular weight of 310.24 g/mol. Its IUPAC name is 4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide.

Molecular Properties

Compound Name4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide
PubChem CID87121283
Molecular FormulaC14H20BrN3
Molecular Weight310.24 g/mol
Exact Mass309.08
IUPAC Name4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide
SMILESNCCCCn1cc[n+](Cc2ccccc2)c1.[Br-]
InChIInChI=1S/C14H20N3.BrH/c15-8-4-5-9-16-10-11-17(13-16)12-14-6-2-1-3-7-14;/h1-3,6-7,10-11,13H,4-5,8-9,12,15H2;1H/q+1;/p-1
InChIKeyTWBXFPQKYKLYEI-UHFFFAOYSA-M
XLogP-1.43
TPSA34.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 5-1.43
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_1', 'substructure': 'N/A'}

Analyze 4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide 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 4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide?
The IUPAC name of 4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide (CID 87121283) is 4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide.
What is the SMILES notation for 4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide?
The canonical SMILES for 4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide is NCCCCn1cc[n+](Cc2ccccc2)c1.[Br-].
What is the InChIKey of 4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide?
The InChIKey is TWBXFPQKYKLYEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20N3.BrH/c15-8-4-5-9-16-10-11-17(13-16)12-14-6-2-1-3-7-14;/h1-3,6-7,10-11,13H,4-5,8-9,12,15H2;1H/q+1;/p-1.
What are the key properties of 4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide?
4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide has a molecular weight of 310.24 g/mol, XLogP of -1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide is sourced from PubChem (CID 87121283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).