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

C27H37ClN2 — CID 2734913

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.[Cl-]
InChIInChI=1S/C27H37N2.ClH/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;1H/q+1;/p-1
InChIKeyAVJBQMXODCVJCJ-UHFFFAOYSA-M
MW425.06 g/mol
LogP4.25
Rot. Bonds6

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

1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride (PubChem CID 2734913) has the molecular formula C27H37ClN2 and a molecular weight of 425.06 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride
PubChem CID2734913
Molecular FormulaC27H37ClN2
Molecular Weight425.06 g/mol
Exact Mass424.26
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride
SMILESCC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.[Cl-]
InChIInChI=1S/C27H37N2.ClH/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;1H/q+1;/p-1
InChIKeyAVJBQMXODCVJCJ-UHFFFAOYSA-M
XLogP4.25
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.06
LogP ≤ 54.25
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 chloride?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride (CID 2734913) is 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.[Cl-].
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride?
The InChIKey is AVJBQMXODCVJCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H37N2.ClH/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;1H/q+1;/p-1.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride?
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride has a molecular weight of 425.06 g/mol, XLogP of 4.25, 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 chloride is sourced from PubChem (CID 2734913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).