[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-propan-2-ylazanide

C24H31N3 — CID 134837445

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-propan-2-ylazanide
SMILESCc1cc(C)c(-n2c[n+](-c3c(C)cc(C)cc3C)cc2[N-]C(C)C)c(C)c1
InChIInChI=1S/C24H31N3/c1-15(2)25-22-13-26(23-18(5)9-16(3)10-19(23)6)14-27(22)24-20(7)11-17(4)12-21(24)8/h9-15H,1-8H3
InChIKeyDBPFNHJZXQECCC-UHFFFAOYSA-N
MW361.53 g/mol
LogP6.02
Rot. Bonds4

About [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-propan-2-ylazanide

[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-propan-2-ylazanide (PubChem CID 134837445) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-propan-2-ylazanide.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-propan-2-ylazanide
PubChem CID134837445
Molecular FormulaC24H31N3
Molecular Weight361.53 g/mol
Exact Mass361.25
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-propan-2-ylazanide
SMILESCc1cc(C)c(-n2c[n+](-c3c(C)cc(C)cc3C)cc2[N-]C(C)C)c(C)c1
InChIInChI=1S/C24H31N3/c1-15(2)25-22-13-26(23-18(5)9-16(3)10-19(23)6)14-27(22)24-20(7)11-17(4)12-21(24)8/h9-15H,1-8H3
InChIKeyDBPFNHJZXQECCC-UHFFFAOYSA-N
XLogP6.02
TPSA22.91 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 56.02
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(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-propan-2-ylazanide?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-propan-2-ylazanide (CID 134837445) is [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-propan-2-ylazanide.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-propan-2-ylazanide?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-propan-2-ylazanide is Cc1cc(C)c(-n2c[n+](-c3c(C)cc(C)cc3C)cc2[N-]C(C)C)c(C)c1.
What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-propan-2-ylazanide?
The InChIKey is DBPFNHJZXQECCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3/c1-15(2)25-22-13-26(23-18(5)9-16(3)10-19(23)6)14-27(22)24-20(7)11-17(4)12-21(24)8/h9-15H,1-8H3.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-propan-2-ylazanide?
[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-propan-2-ylazanide has a molecular weight of 361.53 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-yl]-propan-2-ylazanide is sourced from PubChem (CID 134837445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).