1-(10-methylundecyl)-3-phenylimidazol-1-ium

C21H33N2+ — CID 87807041

IUPAC1-(10-methylundecyl)-3-phenylimidazol-1-ium
SMILESCC(C)CCCCCCCCC[n+]1ccn(-c2ccccc2)c1
InChIInChI=1S/C21H33N2/c1-20(2)13-9-6-4-3-5-7-12-16-22-17-18-23(19-22)21-14-10-8-11-15-21/h8,10-11,14-15,17-20H,3-7,9,12-13,16H2,1-2H3/q+1
InChIKeyUQEUXKRHACQRGY-UHFFFAOYSA-N
MW313.51 g/mol
LogP5.54
Rot. Bonds11

About 1-(10-methylundecyl)-3-phenylimidazol-1-ium

1-(10-methylundecyl)-3-phenylimidazol-1-ium (PubChem CID 87807041) has the molecular formula C21H33N2+ and a molecular weight of 313.51 g/mol. Its IUPAC name is 1-(10-methylundecyl)-3-phenylimidazol-1-ium.

Molecular Properties

Compound Name1-(10-methylundecyl)-3-phenylimidazol-1-ium
PubChem CID87807041
Molecular FormulaC21H33N2+
Molecular Weight313.51 g/mol
Exact Mass313.26
IUPAC Name1-(10-methylundecyl)-3-phenylimidazol-1-ium
SMILESCC(C)CCCCCCCCC[n+]1ccn(-c2ccccc2)c1
InChIInChI=1S/C21H33N2/c1-20(2)13-9-6-4-3-5-7-12-16-22-17-18-23(19-22)21-14-10-8-11-15-21/h8,10-11,14-15,17-20H,3-7,9,12-13,16H2,1-2H3/q+1
InChIKeyUQEUXKRHACQRGY-UHFFFAOYSA-N
XLogP5.54
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.51
LogP ≤ 55.54
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(10-methylundecyl)-3-phenylimidazol-1-ium?
The IUPAC name of 1-(10-methylundecyl)-3-phenylimidazol-1-ium (CID 87807041) is 1-(10-methylundecyl)-3-phenylimidazol-1-ium.
What is the SMILES notation for 1-(10-methylundecyl)-3-phenylimidazol-1-ium?
The canonical SMILES for 1-(10-methylundecyl)-3-phenylimidazol-1-ium is CC(C)CCCCCCCCC[n+]1ccn(-c2ccccc2)c1.
What is the InChIKey of 1-(10-methylundecyl)-3-phenylimidazol-1-ium?
The InChIKey is UQEUXKRHACQRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N2/c1-20(2)13-9-6-4-3-5-7-12-16-22-17-18-23(19-22)21-14-10-8-11-15-21/h8,10-11,14-15,17-20H,3-7,9,12-13,16H2,1-2H3/q+1.
What are the key properties of 1-(10-methylundecyl)-3-phenylimidazol-1-ium?
1-(10-methylundecyl)-3-phenylimidazol-1-ium has a molecular weight of 313.51 g/mol, XLogP of 5.54, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-methylundecyl)-3-phenylimidazol-1-ium is sourced from PubChem (CID 87807041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).