3-(4-methyl-2-undecylimidazol-1-yl)propanenitrile

C18H31N3 — CID 170847829

IUPAC3-(4-methyl-2-undecylimidazol-1-yl)propanenitrile
SMILESCCCCCCCCCCCc1nc(C)cn1CCC#N
InChIInChI=1S/C18H31N3/c1-3-4-5-6-7-8-9-10-11-13-18-20-17(2)16-21(18)15-12-14-19/h16H,3-13,15H2,1-2H3
InChIKeyYODJASFOPBXUIC-UHFFFAOYSA-N
MW289.47 g/mol
LogP5.18
Rot. Bonds12

About 3-(4-methyl-2-undecylimidazol-1-yl)propanenitrile

3-(4-methyl-2-undecylimidazol-1-yl)propanenitrile (PubChem CID 170847829) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 3-(4-methyl-2-undecylimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-methyl-2-undecylimidazol-1-yl)propanenitrile
PubChem CID170847829
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name3-(4-methyl-2-undecylimidazol-1-yl)propanenitrile
SMILESCCCCCCCCCCCc1nc(C)cn1CCC#N
InChIInChI=1S/C18H31N3/c1-3-4-5-6-7-8-9-10-11-13-18-20-17(2)16-21(18)15-12-14-19/h16H,3-13,15H2,1-2H3
InChIKeyYODJASFOPBXUIC-UHFFFAOYSA-N
XLogP5.18
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-undecylimidazole-1-carbonitrile
CID 142744068
6-[2-(4-methyl-2-undecylimidazol-1-yl)ethyl]-1,3,5-triazine-2,4-diamine
CID 70808083
2-decyl-4-methylimidazol-1-amine
CID 154390416
3-(2-nonylbenzimidazol-1-yl)propanenitrile
CID 3414189
4-chloro-1,2-dihexylimidazole
CID 141131957
1-(2-hexyl-4-methylimidazol-1-yl)ethanamine
CID 174643052
2-dodecyl-1-(2-hydroxyethyl)imidazol-4-ol;hydrobromide
CID 175190405
ethane;2-ethyl-4-methyl-1-propylimidazole
CID 156794089
2,4-dimethyl-1-pentylimidazole
CID 134592157
3-(2-butyl-6-chloroimidazo[4,5-b]pyridin-3-yl)propanenitrile
CID 82143553
1-butyl-2,4-dimethylimidazole
CID 69009415
2,4-didecyl-1-methylimidazole
CID 68813551

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-undecylimidazol-1-yl)propanenitrile?
The IUPAC name of 3-(4-methyl-2-undecylimidazol-1-yl)propanenitrile (CID 170847829) is 3-(4-methyl-2-undecylimidazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-methyl-2-undecylimidazol-1-yl)propanenitrile?
The canonical SMILES for 3-(4-methyl-2-undecylimidazol-1-yl)propanenitrile is CCCCCCCCCCCc1nc(C)cn1CCC#N.
What is the InChIKey of 3-(4-methyl-2-undecylimidazol-1-yl)propanenitrile?
The InChIKey is YODJASFOPBXUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-3-4-5-6-7-8-9-10-11-13-18-20-17(2)16-21(18)15-12-14-19/h16H,3-13,15H2,1-2H3.
What are the key properties of 3-(4-methyl-2-undecylimidazol-1-yl)propanenitrile?
3-(4-methyl-2-undecylimidazol-1-yl)propanenitrile has a molecular weight of 289.47 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-undecylimidazol-1-yl)propanenitrile is sourced from PubChem (CID 170847829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).