1-[(3S,4S)-4-ethyl-3,5-diiodo-2,3-dimethylheptan-2-yl]imidazole

C14H24I2N2 — CID 129190769

IUPAC1-[(3S,4S)-4-ethyl-3,5-diiodo-2,3-dimethylheptan-2-yl]imidazole
SMILESCCC(I)[C@H](CC)[C@](C)(I)C(C)(C)n1ccnc1
InChIInChI=1S/C14H24I2N2/c1-6-11(12(15)7-2)14(5,16)13(3,4)18-9-8-17-10-18/h8-12H,6-7H2,1-5H3/t11-,12?,14-/m0/s1
InChIKeyFGPHDUPCYNMUAR-PSIKVXPXSA-N
MW474.17 g/mol
LogP5.05
Rot. Bonds6

About 1-[(3S,4S)-4-ethyl-3,5-diiodo-2,3-dimethylheptan-2-yl]imidazole

1-[(3S,4S)-4-ethyl-3,5-diiodo-2,3-dimethylheptan-2-yl]imidazole (PubChem CID 129190769) has the molecular formula C14H24I2N2 and a molecular weight of 474.17 g/mol. Its IUPAC name is 1-[(3S,4S)-4-ethyl-3,5-diiodo-2,3-dimethylheptan-2-yl]imidazole.

Molecular Properties

Compound Name1-[(3S,4S)-4-ethyl-3,5-diiodo-2,3-dimethylheptan-2-yl]imidazole
PubChem CID129190769
Molecular FormulaC14H24I2N2
Molecular Weight474.17 g/mol
Exact Mass474.00
IUPAC Name1-[(3S,4S)-4-ethyl-3,5-diiodo-2,3-dimethylheptan-2-yl]imidazole
SMILESCCC(I)[C@H](CC)[C@](C)(I)C(C)(C)n1ccnc1
InChIInChI=1S/C14H24I2N2/c1-6-11(12(15)7-2)14(5,16)13(3,4)18-9-8-17-10-18/h8-12H,6-7H2,1-5H3/t11-,12?,14-/m0/s1
InChIKeyFGPHDUPCYNMUAR-PSIKVXPXSA-N
XLogP5.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.17
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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3-imidazol-1-yl-3-methylbutanoic acid
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2-ethyl-2-imidazol-1-yl-4-methylhexanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-ethyl-3,5-diiodo-2,3-dimethylheptan-2-yl]imidazole?
The IUPAC name of 1-[(3S,4S)-4-ethyl-3,5-diiodo-2,3-dimethylheptan-2-yl]imidazole (CID 129190769) is 1-[(3S,4S)-4-ethyl-3,5-diiodo-2,3-dimethylheptan-2-yl]imidazole.
What is the SMILES notation for 1-[(3S,4S)-4-ethyl-3,5-diiodo-2,3-dimethylheptan-2-yl]imidazole?
The canonical SMILES for 1-[(3S,4S)-4-ethyl-3,5-diiodo-2,3-dimethylheptan-2-yl]imidazole is CCC(I)[C@H](CC)[C@](C)(I)C(C)(C)n1ccnc1.
What is the InChIKey of 1-[(3S,4S)-4-ethyl-3,5-diiodo-2,3-dimethylheptan-2-yl]imidazole?
The InChIKey is FGPHDUPCYNMUAR-PSIKVXPXSA-N. The full InChI is InChI=1S/C14H24I2N2/c1-6-11(12(15)7-2)14(5,16)13(3,4)18-9-8-17-10-18/h8-12H,6-7H2,1-5H3/t11-,12?,14-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-ethyl-3,5-diiodo-2,3-dimethylheptan-2-yl]imidazole?
1-[(3S,4S)-4-ethyl-3,5-diiodo-2,3-dimethylheptan-2-yl]imidazole has a molecular weight of 474.17 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-ethyl-3,5-diiodo-2,3-dimethylheptan-2-yl]imidazole is sourced from PubChem (CID 129190769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).