3-methyl-1H-imidazol-3-ium;1-propoxypropane;bromide

C10H21BrN2O — CID 172827674

IUPAC3-methyl-1H-imidazol-3-ium;1-propoxypropane;bromide
SMILESCCCOCCC.C[n+]1cc[nH]c1.[Br-]
InChIInChI=1S/C6H14O.C4H6N2.BrH/c1-3-5-7-6-4-2;1-6-3-2-5-4-6;/h3-6H2,1-2H3;2-4H,1H3;1H
InChIKeyVCBCJGGXYDSUQW-UHFFFAOYSA-N
MW265.19 g/mol
LogP-1.33
Rot. Bonds4

About 3-methyl-1H-imidazol-3-ium;1-propoxypropane;bromide

3-methyl-1H-imidazol-3-ium;1-propoxypropane;bromide (PubChem CID 172827674) has the molecular formula C10H21BrN2O and a molecular weight of 265.19 g/mol. Its IUPAC name is 3-methyl-1H-imidazol-3-ium;1-propoxypropane;bromide.

Molecular Properties

Compound Name3-methyl-1H-imidazol-3-ium;1-propoxypropane;bromide
PubChem CID172827674
Molecular FormulaC10H21BrN2O
Molecular Weight265.19 g/mol
Exact Mass264.08
IUPAC Name3-methyl-1H-imidazol-3-ium;1-propoxypropane;bromide
SMILESCCCOCCC.C[n+]1cc[nH]c1.[Br-]
InChIInChI=1S/C6H14O.C4H6N2.BrH/c1-3-5-7-6-4-2;1-6-3-2-5-4-6;/h3-6H2,1-2H3;2-4H,1H3;1H
InChIKeyVCBCJGGXYDSUQW-UHFFFAOYSA-N
XLogP-1.33
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1H-imidazol-3-ium;palladium(2+)
CID 87465716
heptadecyl 3-hydroxypropanoate;3-methyl-1H-imidazol-3-ium;chloride
CID 172737885
ethane;propane;1-propoxypropane
CID 143757970
3-hexadecyl-1H-imidazol-3-ium bromide
CID 66717877
1-propoxy-3-(3-propoxypropoxy)propane
CID 90943526
N-methoxy-N-methyl-2-propoxyethanamine
CID 148644007
1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 88861501
3-undecyl-1H-imidazol-3-ium
CID 69396571
2-[2-(propoxymethyl)-1H-imidazol-3-ium-3-yl]acetonitrile
CID 151827202
molecular hydrogen;2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 169185868
2,2-dibromo-1-propoxypropane
CID 87234864
1-methoxy-2-(2-methoxyethoxy)ethane;1-propoxypropane
CID 160614249

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-imidazol-3-ium;1-propoxypropane;bromide?
The IUPAC name of 3-methyl-1H-imidazol-3-ium;1-propoxypropane;bromide (CID 172827674) is 3-methyl-1H-imidazol-3-ium;1-propoxypropane;bromide.
What is the SMILES notation for 3-methyl-1H-imidazol-3-ium;1-propoxypropane;bromide?
The canonical SMILES for 3-methyl-1H-imidazol-3-ium;1-propoxypropane;bromide is CCCOCCC.C[n+]1cc[nH]c1.[Br-].
What is the InChIKey of 3-methyl-1H-imidazol-3-ium;1-propoxypropane;bromide?
The InChIKey is VCBCJGGXYDSUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C4H6N2.BrH/c1-3-5-7-6-4-2;1-6-3-2-5-4-6;/h3-6H2,1-2H3;2-4H,1H3;1H.
What are the key properties of 3-methyl-1H-imidazol-3-ium;1-propoxypropane;bromide?
3-methyl-1H-imidazol-3-ium;1-propoxypropane;bromide has a molecular weight of 265.19 g/mol, XLogP of -1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-imidazol-3-ium;1-propoxypropane;bromide is sourced from PubChem (CID 172827674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).