N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide

C9H18BrN3 — CID 87121443

IUPACN,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide
SMILESCCC(N(C)C)n1cc[n+](C)c1.[Br-]
InChIInChI=1S/C9H18N3.BrH/c1-5-9(10(2)3)12-7-6-11(4)8-12;/h6-9H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyWJYKVXZNBRMRDQ-UHFFFAOYSA-M
MW248.17 g/mol
LogP-2.21
Rot. Bonds3

About N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide

N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide (PubChem CID 87121443) has the molecular formula C9H18BrN3 and a molecular weight of 248.17 g/mol. Its IUPAC name is N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide.

Molecular Properties

Compound NameN,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide
PubChem CID87121443
Molecular FormulaC9H18BrN3
Molecular Weight248.17 g/mol
Exact Mass247.07
IUPAC NameN,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide
SMILESCCC(N(C)C)n1cc[n+](C)c1.[Br-]
InChIInChI=1S/C9H18N3.BrH/c1-5-9(10(2)3)12-7-6-11(4)8-12;/h6-9H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyWJYKVXZNBRMRDQ-UHFFFAOYSA-M
XLogP-2.21
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 5-2.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
CID 175597926
tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate
CID 175597927
3-(3-methylimidazol-3-ium-1-yl)pentanoic acid
CID 176654185
1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983
1-heptan-2-yl-3-methylimidazol-3-ium
CID 170714880
5-(3-methylimidazol-3-ium-1-yl)octane-2,6-diol
CID 175124173
N,3-dimethyl-N-pentan-3-ylimidazol-3-ium-1-carboxamide
CID 43571462
1-(1-bromododecyl)-3-methylimidazol-3-ium
CID 142708661
1-(3-methylimidazol-3-ium-1-yl)butane-1-sulfonic acid iodide
CID 169097436
1-butan-2-yl-3-methylimidazol-3-ium;trifluoromethanesulfonate
CID 158849714
1-(3-methylimidazol-3-ium-1-yl)ethanol hexafluorophosphate
CID 159548891
2-(3-methylimidazol-3-ium-1-yl)propanenitrile
CID 62705906

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide?
The IUPAC name of N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide (CID 87121443) is N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide.
What is the SMILES notation for N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide?
The canonical SMILES for N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide is CCC(N(C)C)n1cc[n+](C)c1.[Br-].
What is the InChIKey of N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide?
The InChIKey is WJYKVXZNBRMRDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18N3.BrH/c1-5-9(10(2)3)12-7-6-11(4)8-12;/h6-9H,5H2,1-4H3;1H/q+1;/p-1.
What are the key properties of N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide?
N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide has a molecular weight of 248.17 g/mol, XLogP of -2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(3-methylimidazol-3-ium-1-yl)propan-1-amine bromide is sourced from PubChem (CID 87121443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).