5-(16-chlorohexadecyl)-2-methyl-1H-imidazole

C20H37ClN2 — CID 175160891

IUPAC5-(16-chlorohexadecyl)-2-methyl-1H-imidazole
SMILESCc1ncc(CCCCCCCCCCCCCCCCCl)[nH]1
InChIInChI=1S/C20H37ClN2/c1-19-22-18-20(23-19)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21/h18H,2-17H2,1H3,(H,22,23)
InChIKeyVSCQIQMLZZXWEG-UHFFFAOYSA-N
MW340.98 g/mol
LogP6.96
Rot. Bonds16

About 5-(16-chlorohexadecyl)-2-methyl-1H-imidazole

5-(16-chlorohexadecyl)-2-methyl-1H-imidazole (PubChem CID 175160891) has the molecular formula C20H37ClN2 and a molecular weight of 340.98 g/mol. Its IUPAC name is 5-(16-chlorohexadecyl)-2-methyl-1H-imidazole.

Molecular Properties

Compound Name5-(16-chlorohexadecyl)-2-methyl-1H-imidazole
PubChem CID175160891
Molecular FormulaC20H37ClN2
Molecular Weight340.98 g/mol
Exact Mass340.26
IUPAC Name5-(16-chlorohexadecyl)-2-methyl-1H-imidazole
SMILESCc1ncc(CCCCCCCCCCCCCCCCCl)[nH]1
InChIInChI=1S/C20H37ClN2/c1-19-22-18-20(23-19)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21/h18H,2-17H2,1H3,(H,22,23)
InChIKeyVSCQIQMLZZXWEG-UHFFFAOYSA-N
XLogP6.96
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.98
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloroethyl)-2-methyl-1H-imidazole
CID 57210702
2-methyl-5-octadecyl-1H-imidazole;hydrobromide
CID 174843690
7-(2-methyl-1H-imidazol-5-yl)heptanamide
CID 173264947
5-butyl-2-methyl-1H-imidazole;phosphane;hydrochloride
CID 70249249
2-methyl-5-propyl-1H-imidazole
CID 22956170
N-methyl-7-(2-methyl-1H-imidazol-5-yl)heptanamide
CID 173264954
5-(2-methoxyethyl)-2-methyl-1H-imidazole
CID 55301365
N,N-bis[3-(2-methyl-1H-imidazol-5-yl)propyl]pentan-1-amine
CID 140833499
N,N-dimethyl-2-(2-methyl-1H-imidazol-5-yl)ethanamine;hydrochloride
CID 90677626
2-aminoacetic acid;5-butyl-2-methyl-1H-imidazole
CID 174836740
2-(2-methyl-1H-imidazol-5-yl)acetonitrile
CID 22359359
2-methyl-5-prop-2-ynyl-1H-imidazole
CID 59481541

Frequently Asked Questions

What is the IUPAC name of 5-(16-chlorohexadecyl)-2-methyl-1H-imidazole?
The IUPAC name of 5-(16-chlorohexadecyl)-2-methyl-1H-imidazole (CID 175160891) is 5-(16-chlorohexadecyl)-2-methyl-1H-imidazole.
What is the SMILES notation for 5-(16-chlorohexadecyl)-2-methyl-1H-imidazole?
The canonical SMILES for 5-(16-chlorohexadecyl)-2-methyl-1H-imidazole is Cc1ncc(CCCCCCCCCCCCCCCCCl)[nH]1.
What is the InChIKey of 5-(16-chlorohexadecyl)-2-methyl-1H-imidazole?
The InChIKey is VSCQIQMLZZXWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37ClN2/c1-19-22-18-20(23-19)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-21/h18H,2-17H2,1H3,(H,22,23).
What are the key properties of 5-(16-chlorohexadecyl)-2-methyl-1H-imidazole?
5-(16-chlorohexadecyl)-2-methyl-1H-imidazole has a molecular weight of 340.98 g/mol, XLogP of 6.96, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(16-chlorohexadecyl)-2-methyl-1H-imidazole is sourced from PubChem (CID 175160891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).