methyl 4-[[2-(4,4-dimethylpentyl)-2-methyl-3-oxido-5-oxoimidazol-3-ium-1-yl]methyl]cyclohexa-1,3-diene-1-carboxylate

C20H30N2O4 — CID 89081680

IUPACmethyl 4-[[2-(4,4-dimethylpentyl)-2-methyl-3-oxido-5-oxoimidazol-3-ium-1-yl]methyl]cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(CN2C(=O)C=[N+]([O-])C2(C)CCCC(C)(C)C)CC1
InChIInChI=1S/C20H30N2O4/c1-19(2,3)11-6-12-20(4)21(17(23)14-22(20)25)13-15-7-9-16(10-8-15)18(24)26-5/h7,9,14H,6,8,10-13H2,1-5H3
InChIKeyXCNQINDKBMTNJD-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.16
Rot. Bonds6

About methyl 4-[[2-(4,4-dimethylpentyl)-2-methyl-3-oxido-5-oxoimidazol-3-ium-1-yl]methyl]cyclohexa-1,3-diene-1-carboxylate

methyl 4-[[2-(4,4-dimethylpentyl)-2-methyl-3-oxido-5-oxoimidazol-3-ium-1-yl]methyl]cyclohexa-1,3-diene-1-carboxylate (PubChem CID 89081680) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl 4-[[2-(4,4-dimethylpentyl)-2-methyl-3-oxido-5-oxoimidazol-3-ium-1-yl]methyl]cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(4,4-dimethylpentyl)-2-methyl-3-oxido-5-oxoimidazol-3-ium-1-yl]methyl]cyclohexa-1,3-diene-1-carboxylate
PubChem CID89081680
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Namemethyl 4-[[2-(4,4-dimethylpentyl)-2-methyl-3-oxido-5-oxoimidazol-3-ium-1-yl]methyl]cyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C(CN2C(=O)C=[N+]([O-])C2(C)CCCC(C)(C)C)CC1
InChIInChI=1S/C20H30N2O4/c1-19(2,3)11-6-12-20(4)21(17(23)14-22(20)25)13-15-7-9-16(10-8-15)18(24)26-5/h7,9,14H,6,8,10-13H2,1-5H3
InChIKeyXCNQINDKBMTNJD-UHFFFAOYSA-N
XLogP3.16
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4,4-dimethylpentyl)-2-methyl-3-oxido-5-oxoimidazol-3-ium-1-yl]methyl]cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4-[[2-(4,4-dimethylpentyl)-2-methyl-3-oxido-5-oxoimidazol-3-ium-1-yl]methyl]cyclohexa-1,3-diene-1-carboxylate (CID 89081680) is methyl 4-[[2-(4,4-dimethylpentyl)-2-methyl-3-oxido-5-oxoimidazol-3-ium-1-yl]methyl]cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-(4,4-dimethylpentyl)-2-methyl-3-oxido-5-oxoimidazol-3-ium-1-yl]methyl]cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4-[[2-(4,4-dimethylpentyl)-2-methyl-3-oxido-5-oxoimidazol-3-ium-1-yl]methyl]cyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=C(CN2C(=O)C=[N+]([O-])C2(C)CCCC(C)(C)C)CC1.
What is the InChIKey of methyl 4-[[2-(4,4-dimethylpentyl)-2-methyl-3-oxido-5-oxoimidazol-3-ium-1-yl]methyl]cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is XCNQINDKBMTNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-19(2,3)11-6-12-20(4)21(17(23)14-22(20)25)13-15-7-9-16(10-8-15)18(24)26-5/h7,9,14H,6,8,10-13H2,1-5H3.
What are the key properties of methyl 4-[[2-(4,4-dimethylpentyl)-2-methyl-3-oxido-5-oxoimidazol-3-ium-1-yl]methyl]cyclohexa-1,3-diene-1-carboxylate?
methyl 4-[[2-(4,4-dimethylpentyl)-2-methyl-3-oxido-5-oxoimidazol-3-ium-1-yl]methyl]cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4,4-dimethylpentyl)-2-methyl-3-oxido-5-oxoimidazol-3-ium-1-yl]methyl]cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 89081680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).