2-ethynyl-5-(2-methylheptan-2-yl)-1H-imidazole

C13H20N2 — CID 129132503

IUPAC2-ethynyl-5-(2-methylheptan-2-yl)-1H-imidazole
SMILESC#Cc1ncc(C(C)(C)CCCCC)[nH]1
InChIInChI=1S/C13H20N2/c1-5-7-8-9-13(3,4)11-10-14-12(6-2)15-11/h2,10H,5,7-9H2,1,3-4H3,(H,14,15)
InChIKeySJZWYLGHWDMFKN-UHFFFAOYSA-N
MW204.32 g/mol
LogP3.25
Rot. Bonds5

About 2-ethynyl-5-(2-methylheptan-2-yl)-1H-imidazole

2-ethynyl-5-(2-methylheptan-2-yl)-1H-imidazole (PubChem CID 129132503) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 2-ethynyl-5-(2-methylheptan-2-yl)-1H-imidazole.

Molecular Properties

Compound Name2-ethynyl-5-(2-methylheptan-2-yl)-1H-imidazole
PubChem CID129132503
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name2-ethynyl-5-(2-methylheptan-2-yl)-1H-imidazole
SMILESC#Cc1ncc(C(C)(C)CCCCC)[nH]1
InChIInChI=1S/C13H20N2/c1-5-7-8-9-13(3,4)11-10-14-12(6-2)15-11/h2,10H,5,7-9H2,1,3-4H3,(H,14,15)
InChIKeySJZWYLGHWDMFKN-UHFFFAOYSA-N
XLogP3.25
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethynyl-5-(3-methylnonan-3-yl)-1H-imidazole
CID 126513989
5-(2-methylheptan-2-yl)-2-propan-2-yl-1H-imidazole
CID 140580733
5-(2-methyloctan-2-yl)-1H-imidazole
CID 137457027
2-butyl-5-(2-methylpentan-2-yl)-1H-imidazole
CID 172810677
5-(3-methylbutan-2-yl)-2-(2-methylheptan-2-yl)-1H-imidazole
CID 152581875
5-ethynyl-4-(7-methyltetradecan-7-yl)-1H-pyrazole
CID 129028311
6-(2-methyloctan-2-yl)pyridine-3-carbonitrile
CID 139320145
4-(2-methyloctan-2-yl)-1H-pyrazole
CID 155027253
5-methoxy-2-(2-methyloctan-2-yl)pyrimidine
CID 126596037
5-tert-butyl-2-(2-methylpentan-2-yl)-1H-imidazole
CID 150315714
4-(2-methylheptan-2-yl)-1,3-thiazole
CID 146654398
5-(2-methylheptan-2-yl)benzene-1,3-diol
CID 12713057

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5-(2-methylheptan-2-yl)-1H-imidazole?
The IUPAC name of 2-ethynyl-5-(2-methylheptan-2-yl)-1H-imidazole (CID 129132503) is 2-ethynyl-5-(2-methylheptan-2-yl)-1H-imidazole.
What is the SMILES notation for 2-ethynyl-5-(2-methylheptan-2-yl)-1H-imidazole?
The canonical SMILES for 2-ethynyl-5-(2-methylheptan-2-yl)-1H-imidazole is C#Cc1ncc(C(C)(C)CCCCC)[nH]1.
What is the InChIKey of 2-ethynyl-5-(2-methylheptan-2-yl)-1H-imidazole?
The InChIKey is SJZWYLGHWDMFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-5-7-8-9-13(3,4)11-10-14-12(6-2)15-11/h2,10H,5,7-9H2,1,3-4H3,(H,14,15).
What are the key properties of 2-ethynyl-5-(2-methylheptan-2-yl)-1H-imidazole?
2-ethynyl-5-(2-methylheptan-2-yl)-1H-imidazole has a molecular weight of 204.32 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-(2-methylheptan-2-yl)-1H-imidazole is sourced from PubChem (CID 129132503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).