3-[3-[3-(dimethylamino)propyl]imidazol-3-ium-1-yl]-N,N-dimethylpropan-1-amine

C13H27N4+ — CID 170168729

IUPAC3-[3-[3-(dimethylamino)propyl]imidazol-3-ium-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCn1cc[n+](CCCN(C)C)c1
InChIInChI=1S/C13H27N4/c1-14(2)7-5-9-16-11-12-17(13-16)10-6-8-15(3)4/h11-13H,5-10H2,1-4H3/q+1
InChIKeyXGQPTGGGJVSRSH-UHFFFAOYSA-N
MW239.39 g/mol
LogP0.68
Rot. Bonds8

About 3-[3-[3-(dimethylamino)propyl]imidazol-3-ium-1-yl]-N,N-dimethylpropan-1-amine

3-[3-[3-(dimethylamino)propyl]imidazol-3-ium-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 170168729) has the molecular formula C13H27N4+ and a molecular weight of 239.39 g/mol. Its IUPAC name is 3-[3-[3-(dimethylamino)propyl]imidazol-3-ium-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[3-[3-(dimethylamino)propyl]imidazol-3-ium-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID170168729
Molecular FormulaC13H27N4+
Molecular Weight239.39 g/mol
Exact Mass239.22
IUPAC Name3-[3-[3-(dimethylamino)propyl]imidazol-3-ium-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCn1cc[n+](CCCN(C)C)c1
InChIInChI=1S/C13H27N4/c1-14(2)7-5-9-16-11-12-17(13-16)10-6-8-15(3)4/h11-13H,5-10H2,1-4H3/q+1
InChIKeyXGQPTGGGJVSRSH-UHFFFAOYSA-N
XLogP0.68
TPSA15.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(dimethylamino)propyl]imidazol-3-ium-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[3-[3-(dimethylamino)propyl]imidazol-3-ium-1-yl]-N,N-dimethylpropan-1-amine (CID 170168729) is 3-[3-[3-(dimethylamino)propyl]imidazol-3-ium-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[3-[3-(dimethylamino)propyl]imidazol-3-ium-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[3-[3-(dimethylamino)propyl]imidazol-3-ium-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCn1cc[n+](CCCN(C)C)c1.
What is the InChIKey of 3-[3-[3-(dimethylamino)propyl]imidazol-3-ium-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is XGQPTGGGJVSRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N4/c1-14(2)7-5-9-16-11-12-17(13-16)10-6-8-15(3)4/h11-13H,5-10H2,1-4H3/q+1.
What are the key properties of 3-[3-[3-(dimethylamino)propyl]imidazol-3-ium-1-yl]-N,N-dimethylpropan-1-amine?
3-[3-[3-(dimethylamino)propyl]imidazol-3-ium-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 239.39 g/mol, XLogP of 0.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(dimethylamino)propyl]imidazol-3-ium-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 170168729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).