3-(6-methyl-3-phenylheptyl)-1H-imidazol-3-ium

C17H25N2+ — CID 69392059

IUPAC3-(6-methyl-3-phenylheptyl)-1H-imidazol-3-ium
SMILESCC(C)CCC(CC[n+]1cc[nH]c1)c1ccccc1
InChIInChI=1S/C17H24N2/c1-15(2)8-9-17(16-6-4-3-5-7-16)10-12-19-13-11-18-14-19/h3-7,11,13-15,17H,8-10,12H2,1-2H3/p+1
InChIKeyYJKJJTHGKDMTBI-UHFFFAOYSA-O
MW257.40 g/mol
LogP3.91
Rot. Bonds7

About 3-(6-methyl-3-phenylheptyl)-1H-imidazol-3-ium

3-(6-methyl-3-phenylheptyl)-1H-imidazol-3-ium (PubChem CID 69392059) has the molecular formula C17H25N2+ and a molecular weight of 257.40 g/mol. Its IUPAC name is 3-(6-methyl-3-phenylheptyl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-(6-methyl-3-phenylheptyl)-1H-imidazol-3-ium
PubChem CID69392059
Molecular FormulaC17H25N2+
Molecular Weight257.40 g/mol
Exact Mass257.20
IUPAC Name3-(6-methyl-3-phenylheptyl)-1H-imidazol-3-ium
SMILESCC(C)CCC(CC[n+]1cc[nH]c1)c1ccccc1
InChIInChI=1S/C17H24N2/c1-15(2)8-9-17(16-6-4-3-5-7-16)10-12-19-13-11-18-14-19/h3-7,11,13-15,17H,8-10,12H2,1-2H3/p+1
InChIKeyYJKJJTHGKDMTBI-UHFFFAOYSA-O
XLogP3.91
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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-(6-methyl-3-phenylheptyl)-1H-imidazol-3-ium?
The IUPAC name of 3-(6-methyl-3-phenylheptyl)-1H-imidazol-3-ium (CID 69392059) is 3-(6-methyl-3-phenylheptyl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-(6-methyl-3-phenylheptyl)-1H-imidazol-3-ium?
The canonical SMILES for 3-(6-methyl-3-phenylheptyl)-1H-imidazol-3-ium is CC(C)CCC(CC[n+]1cc[nH]c1)c1ccccc1.
What is the InChIKey of 3-(6-methyl-3-phenylheptyl)-1H-imidazol-3-ium?
The InChIKey is YJKJJTHGKDMTBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N2/c1-15(2)8-9-17(16-6-4-3-5-7-16)10-12-19-13-11-18-14-19/h3-7,11,13-15,17H,8-10,12H2,1-2H3/p+1.
What are the key properties of 3-(6-methyl-3-phenylheptyl)-1H-imidazol-3-ium?
3-(6-methyl-3-phenylheptyl)-1H-imidazol-3-ium has a molecular weight of 257.40 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-3-phenylheptyl)-1H-imidazol-3-ium is sourced from PubChem (CID 69392059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).