1-[1,20-diiodo-20-(3-methyl-2H-imidazol-1-yl)icosyl]-3-methyl-2H-imidazole

C28H52I2N4 — CID 67442015

IUPAC1-[1,20-diiodo-20-(3-methyl-2H-imidazol-1-yl)icosyl]-3-methyl-2H-imidazole
SMILESCN1C=CN(C(I)CCCCCCCCCCCCCCCCCCC(I)N2C=CN(C)C2)C1
InChIInChI=1S/C28H52I2N4/c1-31-21-23-33(25-31)27(29)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-28(30)34-24-22-32(2)26-34/h21-24,27-28H,3-20,25-26H2,1-2H3
InChIKeyXHHZLRMPMILQQL-UHFFFAOYSA-N
MW698.56 g/mol
LogP8.88
Rot. Bonds21

About 1-[1,20-diiodo-20-(3-methyl-2H-imidazol-1-yl)icosyl]-3-methyl-2H-imidazole

1-[1,20-diiodo-20-(3-methyl-2H-imidazol-1-yl)icosyl]-3-methyl-2H-imidazole (PubChem CID 67442015) has the molecular formula C28H52I2N4 and a molecular weight of 698.56 g/mol. Its IUPAC name is 1-[1,20-diiodo-20-(3-methyl-2H-imidazol-1-yl)icosyl]-3-methyl-2H-imidazole.

Molecular Properties

Compound Name1-[1,20-diiodo-20-(3-methyl-2H-imidazol-1-yl)icosyl]-3-methyl-2H-imidazole
PubChem CID67442015
Molecular FormulaC28H52I2N4
Molecular Weight698.56 g/mol
Exact Mass698.23
IUPAC Name1-[1,20-diiodo-20-(3-methyl-2H-imidazol-1-yl)icosyl]-3-methyl-2H-imidazole
SMILESCN1C=CN(C(I)CCCCCCCCCCCCCCCCCCC(I)N2C=CN(C)C2)C1
InChIInChI=1S/C28H52I2N4/c1-31-21-23-33(25-31)27(29)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-28(30)34-24-22-32(2)26-34/h21-24,27-28H,3-20,25-26H2,1-2H3
InChIKeyXHHZLRMPMILQQL-UHFFFAOYSA-N
XLogP8.88
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.56
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1,20-diiodo-20-(3-methyl-2H-imidazol-1-yl)icosyl]-3-methyl-2H-imidazole?
The IUPAC name of 1-[1,20-diiodo-20-(3-methyl-2H-imidazol-1-yl)icosyl]-3-methyl-2H-imidazole (CID 67442015) is 1-[1,20-diiodo-20-(3-methyl-2H-imidazol-1-yl)icosyl]-3-methyl-2H-imidazole.
What is the SMILES notation for 1-[1,20-diiodo-20-(3-methyl-2H-imidazol-1-yl)icosyl]-3-methyl-2H-imidazole?
The canonical SMILES for 1-[1,20-diiodo-20-(3-methyl-2H-imidazol-1-yl)icosyl]-3-methyl-2H-imidazole is CN1C=CN(C(I)CCCCCCCCCCCCCCCCCCC(I)N2C=CN(C)C2)C1.
What is the InChIKey of 1-[1,20-diiodo-20-(3-methyl-2H-imidazol-1-yl)icosyl]-3-methyl-2H-imidazole?
The InChIKey is XHHZLRMPMILQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52I2N4/c1-31-21-23-33(25-31)27(29)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-28(30)34-24-22-32(2)26-34/h21-24,27-28H,3-20,25-26H2,1-2H3.
What are the key properties of 1-[1,20-diiodo-20-(3-methyl-2H-imidazol-1-yl)icosyl]-3-methyl-2H-imidazole?
1-[1,20-diiodo-20-(3-methyl-2H-imidazol-1-yl)icosyl]-3-methyl-2H-imidazole has a molecular weight of 698.56 g/mol, XLogP of 8.88, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,20-diiodo-20-(3-methyl-2H-imidazol-1-yl)icosyl]-3-methyl-2H-imidazole is sourced from PubChem (CID 67442015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).