2-ethynyl-5-(3-methylnonan-3-yl)-1H-imidazole

C15H24N2 — CID 126513989

IUPAC2-ethynyl-5-(3-methylnonan-3-yl)-1H-imidazole
SMILESC#Cc1ncc(C(C)(CC)CCCCCC)[nH]1
InChIInChI=1S/C15H24N2/c1-5-8-9-10-11-15(4,7-3)13-12-16-14(6-2)17-13/h2,12H,5,7-11H2,1,3-4H3,(H,16,17)
InChIKeyOSZBPVPTRVEQMR-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.03
Rot. Bonds7

About 2-ethynyl-5-(3-methylnonan-3-yl)-1H-imidazole

2-ethynyl-5-(3-methylnonan-3-yl)-1H-imidazole (PubChem CID 126513989) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 2-ethynyl-5-(3-methylnonan-3-yl)-1H-imidazole.

Molecular Properties

Compound Name2-ethynyl-5-(3-methylnonan-3-yl)-1H-imidazole
PubChem CID126513989
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name2-ethynyl-5-(3-methylnonan-3-yl)-1H-imidazole
SMILESC#Cc1ncc(C(C)(CC)CCCCCC)[nH]1
InChIInChI=1S/C15H24N2/c1-5-8-9-10-11-15(4,7-3)13-12-16-14(6-2)17-13/h2,12H,5,7-11H2,1,3-4H3,(H,16,17)
InChIKeyOSZBPVPTRVEQMR-UHFFFAOYSA-N
XLogP4.03
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.03
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-(2-methylheptan-2-yl)-1H-imidazole
CID 129132503
5-ethynyl-4-(7-methyltetradecan-7-yl)-1H-pyrazole
CID 129028311
3-ethynyl-4-(3-methyldecan-3-yl)-1,2-thiazole
CID 155109993
3-ethynyl-4-(3-methylnonan-3-yl)-1,2-thiazole
CID 129132646
5-(3-methylpentan-3-yl)-1H-imidazol-2-amine
CID 19911883
2-(3-methylnonan-3-yl)pyrazine
CID 139342316
5-(5-methylundecan-5-yl)-1H-imidazole
CID 166683864
2-bromo-3-(3-methyloctan-3-yl)pyrazine
CID 146376762
5-(3-methylpentadecan-3-yl)-1,3-oxazole
CID 170549618
4-bromo-5-(6-methyldodecan-6-yl)-1H-pyrazole
CID 146377921
5-(2-methylheptan-2-yl)-2-propan-2-yl-1H-imidazole
CID 140580733
3-(3-methylnonan-3-yl)-1,2,4-thiadiazole
CID 166645014

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5-(3-methylnonan-3-yl)-1H-imidazole?
The IUPAC name of 2-ethynyl-5-(3-methylnonan-3-yl)-1H-imidazole (CID 126513989) is 2-ethynyl-5-(3-methylnonan-3-yl)-1H-imidazole.
What is the SMILES notation for 2-ethynyl-5-(3-methylnonan-3-yl)-1H-imidazole?
The canonical SMILES for 2-ethynyl-5-(3-methylnonan-3-yl)-1H-imidazole is C#Cc1ncc(C(C)(CC)CCCCCC)[nH]1.
What is the InChIKey of 2-ethynyl-5-(3-methylnonan-3-yl)-1H-imidazole?
The InChIKey is OSZBPVPTRVEQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2/c1-5-8-9-10-11-15(4,7-3)13-12-16-14(6-2)17-13/h2,12H,5,7-11H2,1,3-4H3,(H,16,17).
What are the key properties of 2-ethynyl-5-(3-methylnonan-3-yl)-1H-imidazole?
2-ethynyl-5-(3-methylnonan-3-yl)-1H-imidazole has a molecular weight of 232.37 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-(3-methylnonan-3-yl)-1H-imidazole is sourced from PubChem (CID 126513989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).