1,3-bis(2,6-dimethylphenyl)imidazol-1-ium-2-carbaldehyde perchlorate

C20H21ClN2O5 — CID 139232819

IUPAC1,3-bis(2,6-dimethylphenyl)imidazol-1-ium-2-carbaldehyde perchlorate
SMILESCc1cccc(C)c1-n1cc[n+](-c2c(C)cccc2C)c1C=O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H21N2O.ClHO4/c1-14-7-5-8-15(2)19(14)21-11-12-22(18(21)13-23)20-16(3)9-6-10-17(20)4;2-1(3,4)5/h5-13H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyJGIZHVMQFSAXGO-UHFFFAOYSA-M
MW404.85 g/mol
LogP-0.96
Rot. Bonds3

About 1,3-bis(2,6-dimethylphenyl)imidazol-1-ium-2-carbaldehyde perchlorate

1,3-bis(2,6-dimethylphenyl)imidazol-1-ium-2-carbaldehyde perchlorate (PubChem CID 139232819) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is 1,3-bis(2,6-dimethylphenyl)imidazol-1-ium-2-carbaldehyde perchlorate.

Molecular Properties

Compound Name1,3-bis(2,6-dimethylphenyl)imidazol-1-ium-2-carbaldehyde perchlorate
PubChem CID139232819
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name1,3-bis(2,6-dimethylphenyl)imidazol-1-ium-2-carbaldehyde perchlorate
SMILESCc1cccc(C)c1-n1cc[n+](-c2c(C)cccc2C)c1C=O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H21N2O.ClHO4/c1-14-7-5-8-15(2)19(14)21-11-12-22(18(21)13-23)20-16(3)9-6-10-17(20)4;2-1(3,4)5/h5-13H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyJGIZHVMQFSAXGO-UHFFFAOYSA-M
XLogP-0.96
TPSA118.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,6-dimethylphenyl)imidazol-1-ium-2-carbaldehyde perchlorate?
The IUPAC name of 1,3-bis(2,6-dimethylphenyl)imidazol-1-ium-2-carbaldehyde perchlorate (CID 139232819) is 1,3-bis(2,6-dimethylphenyl)imidazol-1-ium-2-carbaldehyde perchlorate.
What is the SMILES notation for 1,3-bis(2,6-dimethylphenyl)imidazol-1-ium-2-carbaldehyde perchlorate?
The canonical SMILES for 1,3-bis(2,6-dimethylphenyl)imidazol-1-ium-2-carbaldehyde perchlorate is Cc1cccc(C)c1-n1cc[n+](-c2c(C)cccc2C)c1C=O.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1,3-bis(2,6-dimethylphenyl)imidazol-1-ium-2-carbaldehyde perchlorate?
The InChIKey is JGIZHVMQFSAXGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N2O.ClHO4/c1-14-7-5-8-15(2)19(14)21-11-12-22(18(21)13-23)20-16(3)9-6-10-17(20)4;2-1(3,4)5/h5-13H,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1,3-bis(2,6-dimethylphenyl)imidazol-1-ium-2-carbaldehyde perchlorate?
1,3-bis(2,6-dimethylphenyl)imidazol-1-ium-2-carbaldehyde perchlorate has a molecular weight of 404.85 g/mol, XLogP of -0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,6-dimethylphenyl)imidazol-1-ium-2-carbaldehyde perchlorate is sourced from PubChem (CID 139232819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).