2-(2,2-dimethyl-3-oxido-5-phenylimidazol-3-ium-4-yl)hex-5-en-2-ol

C17H22N2O2 — CID 101048753

IUPAC2-(2,2-dimethyl-3-oxido-5-phenylimidazol-3-ium-4-yl)hex-5-en-2-ol
SMILESC=CCCC(C)(O)C1=[N+]([O-])C(C)(C)N=C1c1ccccc1
InChIInChI=1S/C17H22N2O2/c1-5-6-12-17(4,20)15-14(13-10-8-7-9-11-13)18-16(2,3)19(15)21/h5,7-11,20H,1,6,12H2,2-4H3
InChIKeyKQMRTFUJFZUAIV-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.89
Rot. Bonds5

About 2-(2,2-dimethyl-3-oxido-5-phenylimidazol-3-ium-4-yl)hex-5-en-2-ol

2-(2,2-dimethyl-3-oxido-5-phenylimidazol-3-ium-4-yl)hex-5-en-2-ol (PubChem CID 101048753) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3-oxido-5-phenylimidazol-3-ium-4-yl)hex-5-en-2-ol.

Molecular Properties

Compound Name2-(2,2-dimethyl-3-oxido-5-phenylimidazol-3-ium-4-yl)hex-5-en-2-ol
PubChem CID101048753
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-(2,2-dimethyl-3-oxido-5-phenylimidazol-3-ium-4-yl)hex-5-en-2-ol
SMILESC=CCCC(C)(O)C1=[N+]([O-])C(C)(C)N=C1c1ccccc1
InChIInChI=1S/C17H22N2O2/c1-5-6-12-17(4,20)15-14(13-10-8-7-9-11-13)18-16(2,3)19(15)21/h5,7-11,20H,1,6,12H2,2-4H3
InChIKeyKQMRTFUJFZUAIV-UHFFFAOYSA-N
XLogP2.89
TPSA58.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,2-dimethyl-3-oxido-5-phenylimidazol-3-ium-4-yl)hex-5-en-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-1-phenylhex-5-en-2-ol
CID 104656177
2-(2,6-difluorophenyl)hex-5-en-2-ol
CID 104656171
2-pyridin-3-ylhex-5-en-2-ol
CID 15642446
2-methyl-1-(4-phenyl-1,3-thiazol-2-yl)hex-5-en-2-ol
CID 104656167
(1Z,3R)-2-bromo-3-methyl-1-phenylhepta-1,6-dien-3-ol
CID 57342153
2-(4-propoxyphenyl)hex-5-en-2-ol
CID 104656350
3-methyl-3-phenylhept-6-en-2-one
CID 101199283
2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]hex-5-en-2-ol
CID 106971677
2-phenyl-1-(5-phenyl-2-pyridinyl)propan-2-ol
CID 129158773
1-phenyl-1-(1,3-thiazol-2-yl)pent-4-en-1-ol
CID 146994174
2-(3,3-dimethylhept-6-enyl)pyridine
CID 91019951
2-methyl-1-(5-phenyl-2-pyridinyl)propan-2-ol
CID 115009058

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3-oxido-5-phenylimidazol-3-ium-4-yl)hex-5-en-2-ol?
The IUPAC name of 2-(2,2-dimethyl-3-oxido-5-phenylimidazol-3-ium-4-yl)hex-5-en-2-ol (CID 101048753) is 2-(2,2-dimethyl-3-oxido-5-phenylimidazol-3-ium-4-yl)hex-5-en-2-ol.
What is the SMILES notation for 2-(2,2-dimethyl-3-oxido-5-phenylimidazol-3-ium-4-yl)hex-5-en-2-ol?
The canonical SMILES for 2-(2,2-dimethyl-3-oxido-5-phenylimidazol-3-ium-4-yl)hex-5-en-2-ol is C=CCCC(C)(O)C1=[N+]([O-])C(C)(C)N=C1c1ccccc1.
What is the InChIKey of 2-(2,2-dimethyl-3-oxido-5-phenylimidazol-3-ium-4-yl)hex-5-en-2-ol?
The InChIKey is KQMRTFUJFZUAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-5-6-12-17(4,20)15-14(13-10-8-7-9-11-13)18-16(2,3)19(15)21/h5,7-11,20H,1,6,12H2,2-4H3.
What are the key properties of 2-(2,2-dimethyl-3-oxido-5-phenylimidazol-3-ium-4-yl)hex-5-en-2-ol?
2-(2,2-dimethyl-3-oxido-5-phenylimidazol-3-ium-4-yl)hex-5-en-2-ol has a molecular weight of 286.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3-oxido-5-phenylimidazol-3-ium-4-yl)hex-5-en-2-ol is sourced from PubChem (CID 101048753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).