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

C27H36Cl2N2 — CID 71463958

IUPAC2-chloro-1,3-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)c1Cl.[Cl-]
InChIInChI=1S/C27H36ClN2.ClH/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;1H/q+1;/p-1
InChIKeyJDMACANGISWEGX-UHFFFAOYSA-M
MW459.51 g/mol
LogP4.91
Rot. Bonds6

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

2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride (PubChem CID 71463958) has the molecular formula C27H36Cl2N2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride.

Molecular Properties

Compound Name2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride
PubChem CID71463958
Molecular FormulaC27H36Cl2N2
Molecular Weight459.51 g/mol
Exact Mass458.23
IUPAC Name2-chloro-1,3-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)c1Cl.[Cl-]
InChIInChI=1S/C27H36ClN2.ClH/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;1H/q+1;/p-1
InChIKeyJDMACANGISWEGX-UHFFFAOYSA-M
XLogP4.91
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.91
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 chloride?
The IUPAC name of 2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride (CID 71463958) is 2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride.
What is the SMILES notation for 2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride?
The canonical SMILES for 2-chloro-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)c1Cl.[Cl-].
What is the InChIKey of 2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride?
The InChIKey is JDMACANGISWEGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36ClN2.ClH/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;1H/q+1;/p-1.
What are the key properties of 2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride?
2-chloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium chloride has a molecular weight of 459.51 g/mol, XLogP of 4.91, 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 chloride is sourced from PubChem (CID 71463958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).