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

C27H36ClN2+ — CID 71463959

IUPAC2-chloro-1,3-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)c1Cl
InChIInChI=1S/C27H36ClN2/c1-17(2)21-11-9-12-22(18(3)4)25(21)29-15-16-30(27(29)28)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20H,1-8H3/q+1
InChIKeyFVYKSIXLALZAJO-UHFFFAOYSA-N
MW424.05 g/mol
LogP7.90
Rot. Bonds6

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

2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium (PubChem CID 71463959) has the molecular formula C27H36ClN2+ and a molecular weight of 424.05 g/mol. Its IUPAC name is 2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium.

Molecular Properties

Compound Name2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium
PubChem CID71463959
Molecular FormulaC27H36ClN2+
Molecular Weight424.05 g/mol
Exact Mass423.26
IUPAC Name2-chloro-1,3-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)c1Cl
InChIInChI=1S/C27H36ClN2/c1-17(2)21-11-9-12-22(18(3)4)25(21)29-15-16-30(27(29)28)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20H,1-8H3/q+1
InChIKeyFVYKSIXLALZAJO-UHFFFAOYSA-N
XLogP7.90
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.05
LogP ≤ 57.90
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 2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium?
The IUPAC name of 2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium (CID 71463959) is 2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium.
What is the SMILES notation for 2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium?
The canonical SMILES for 2-chloro-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)c1Cl.
What is the InChIKey of 2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium?
The InChIKey is FVYKSIXLALZAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN2/c1-17(2)21-11-9-12-22(18(3)4)25(21)29-15-16-30(27(29)28)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20H,1-8H3/q+1.
What are the key properties of 2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium?
2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium has a molecular weight of 424.05 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium is sourced from PubChem (CID 71463959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).