1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium

C27H37N2+ — CID 2734914

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C27H37N2/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8/h9-21H,1-8H3/q+1
InChIKeyVEUHZFXQNDHKGQ-UHFFFAOYSA-N
MW389.61 g/mol
LogP7.25
Rot. Bonds6

About 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium

1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium (PubChem CID 2734914) has the molecular formula C27H37N2+ and a molecular weight of 389.61 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium
PubChem CID2734914
Molecular FormulaC27H37N2+
Molecular Weight389.61 g/mol
Exact Mass389.30
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C27H37N2/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8/h9-21H,1-8H3/q+1
InChIKeyVEUHZFXQNDHKGQ-UHFFFAOYSA-N
XLogP7.25
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.61
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium (CID 2734914) is 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium?
The InChIKey is VEUHZFXQNDHKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N2/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8/h9-21H,1-8H3/q+1.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium?
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium has a molecular weight of 389.61 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium is sourced from PubChem (CID 2734914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).