3-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]tridecan-2-ol

C18H35N2O+ — CID 91217998

IUPAC3-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]tridecan-2-ol
SMILESCCCCCCCCCCC(C[n+]1cc[nH]c1C)C(C)O
InChIInChI=1S/C18H34N2O/c1-4-5-6-7-8-9-10-11-12-18(16(2)21)15-20-14-13-19-17(20)3/h13-14,16,18,21H,4-12,15H2,1-3H3/p+1
InChIKeyYQBLSQPLXCUBQX-UHFFFAOYSA-O
MW295.49 g/mol
LogP4.14
Rot. Bonds12

About 3-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]tridecan-2-ol

3-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]tridecan-2-ol (PubChem CID 91217998) has the molecular formula C18H35N2O+ and a molecular weight of 295.49 g/mol. Its IUPAC name is 3-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]tridecan-2-ol.

Molecular Properties

Compound Name3-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]tridecan-2-ol
PubChem CID91217998
Molecular FormulaC18H35N2O+
Molecular Weight295.49 g/mol
Exact Mass295.27
IUPAC Name3-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]tridecan-2-ol
SMILESCCCCCCCCCCC(C[n+]1cc[nH]c1C)C(C)O
InChIInChI=1S/C18H34N2O/c1-4-5-6-7-8-9-10-11-12-18(16(2)21)15-20-14-13-19-17(20)3/h13-14,16,18,21H,4-12,15H2,1-3H3/p+1
InChIKeyYQBLSQPLXCUBQX-UHFFFAOYSA-O
XLogP4.14
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide
CID 67713981
ethane;3-heptylundecan-2-ol
CID 165399351
(2R)-1-(4-methylcyclohexyl)oxy-3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol
CID 140917660
2-[(16S)-dotriacontan-16-yl]-3-ethyl-1H-imidazol-3-ium
CID 91870909
3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium
CID 91092796
3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 171905299
fluoro-dioxido-oxo-λ5-phosphane;bis(3-hexyl-2-methyl-1H-imidazol-3-ium)
CID 157305144
2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium
CID 91303595
3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium
CID 91240133
3-propyl-2-[(15S)-triacontan-15-yl]-1H-imidazol-3-ium
CID 91870907
3-decan-2-yl-2-tetradecan-2-yl-1H-imidazol-3-ium
CID 90926845
2-[(10S)-pentacosan-10-yl]-3-propyl-1H-imidazol-3-ium
CID 69407077

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]tridecan-2-ol?
The IUPAC name of 3-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]tridecan-2-ol (CID 91217998) is 3-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]tridecan-2-ol.
What is the SMILES notation for 3-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]tridecan-2-ol?
The canonical SMILES for 3-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]tridecan-2-ol is CCCCCCCCCCC(C[n+]1cc[nH]c1C)C(C)O.
What is the InChIKey of 3-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]tridecan-2-ol?
The InChIKey is YQBLSQPLXCUBQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H34N2O/c1-4-5-6-7-8-9-10-11-12-18(16(2)21)15-20-14-13-19-17(20)3/h13-14,16,18,21H,4-12,15H2,1-3H3/p+1.
What are the key properties of 3-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]tridecan-2-ol?
3-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]tridecan-2-ol has a molecular weight of 295.49 g/mol, XLogP of 4.14, 12 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1H-imidazol-3-ium-3-yl)methyl]tridecan-2-ol is sourced from PubChem (CID 91217998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).