1-methyl-3-octyl-2H-imidazole;hydrate

C12H26N2O — CID 172807129

IUPAC1-methyl-3-octyl-2H-imidazole;hydrate
SMILESCCCCCCCCN1C=CN(C)C1.O
InChIInChI=1S/C12H24N2.H2O/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;/h10-11H,3-9,12H2,1-2H3;1H2
InChIKeyRQXHTNBYXJMJNC-UHFFFAOYSA-N
MW214.35 g/mol
LogP2.20
Rot. Bonds7

About 1-methyl-3-octyl-2H-imidazole;hydrate

1-methyl-3-octyl-2H-imidazole;hydrate (PubChem CID 172807129) has the molecular formula C12H26N2O and a molecular weight of 214.35 g/mol. Its IUPAC name is 1-methyl-3-octyl-2H-imidazole;hydrate.

Molecular Properties

Compound Name1-methyl-3-octyl-2H-imidazole;hydrate
PubChem CID172807129
Molecular FormulaC12H26N2O
Molecular Weight214.35 g/mol
Exact Mass214.20
IUPAC Name1-methyl-3-octyl-2H-imidazole;hydrate
SMILESCCCCCCCCN1C=CN(C)C1.O
InChIInChI=1S/C12H24N2.H2O/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;/h10-11H,3-9,12H2,1-2H3;1H2
InChIKeyRQXHTNBYXJMJNC-UHFFFAOYSA-N
XLogP2.20
TPSA37.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-methyl-2H-imidazole
CID 18513318
1-methyl-3-nonadecyl-2H-imidazole
CID 69396698
1-methyl-3-octadecyl-2H-imidazole;hydrochloride
CID 173017387
1-methyl-3-tridecyl-2H-imidazole;hydrochloride
CID 175556841
1-decyl-3-methyl-2H-imidazole;hydrofluoride
CID 174870192
fluoromethane;1-hexyl-3-methyl-2H-imidazole
CID 174715359
1-hexadecyl-3-methyl-2H-imidazole tetrafluoroborate
CID 159038407
dichlorozinc;1-hexyl-3-methyl-2H-imidazole
CID 174760028
1-methyl-3-undecyl-2H-imidazole;tetrachlorotitanium
CID 162018722
1-butyl-3-methyl-2H-imidazole
CID 10265934
1-hexyl-3-methyl-2H-imidazole acetate
CID 162278554
1-butyl-3-methyl-2H-imidazole;molybdenum
CID 174105929

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octyl-2H-imidazole;hydrate?
The IUPAC name of 1-methyl-3-octyl-2H-imidazole;hydrate (CID 172807129) is 1-methyl-3-octyl-2H-imidazole;hydrate.
What is the SMILES notation for 1-methyl-3-octyl-2H-imidazole;hydrate?
The canonical SMILES for 1-methyl-3-octyl-2H-imidazole;hydrate is CCCCCCCCN1C=CN(C)C1.O.
What is the InChIKey of 1-methyl-3-octyl-2H-imidazole;hydrate?
The InChIKey is RQXHTNBYXJMJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2.H2O/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;/h10-11H,3-9,12H2,1-2H3;1H2.
What are the key properties of 1-methyl-3-octyl-2H-imidazole;hydrate?
1-methyl-3-octyl-2H-imidazole;hydrate has a molecular weight of 214.35 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octyl-2H-imidazole;hydrate is sourced from PubChem (CID 172807129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).