methyl N-[2,7-di(propan-2-yl)cyclohepta-1,3,6-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate

C20H30N3O+ — CID 138710749

IUPACmethyl N-[2,7-di(propan-2-yl)cyclohepta-1,3,6-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate
SMILESCO/C(=N\C1=C(C(C)C)C=CCC=C1C(C)C)c1n(C)cc[n+]1C
InChIInChI=1S/C20H30N3O/c1-14(2)16-10-8-9-11-17(15(3)4)18(16)21-19(24-7)20-22(5)12-13-23(20)6/h8,10-15H,9H2,1-7H3/q+1/b21-19-
InChIKeyDHZPOYLJGAXPHD-VZCXRCSSSA-N
MW328.48 g/mol
LogP3.69
Rot. Bonds4

About methyl N-[2,7-di(propan-2-yl)cyclohepta-1,3,6-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate

methyl N-[2,7-di(propan-2-yl)cyclohepta-1,3,6-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate (PubChem CID 138710749) has the molecular formula C20H30N3O+ and a molecular weight of 328.48 g/mol. Its IUPAC name is methyl N-[2,7-di(propan-2-yl)cyclohepta-1,3,6-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate.

Molecular Properties

Compound Namemethyl N-[2,7-di(propan-2-yl)cyclohepta-1,3,6-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate
PubChem CID138710749
Molecular FormulaC20H30N3O+
Molecular Weight328.48 g/mol
Exact Mass328.24
IUPAC Namemethyl N-[2,7-di(propan-2-yl)cyclohepta-1,3,6-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate
SMILESCO/C(=N\C1=C(C(C)C)C=CCC=C1C(C)C)c1n(C)cc[n+]1C
InChIInChI=1S/C20H30N3O/c1-14(2)16-10-8-9-11-17(15(3)4)18(16)21-19(24-7)20-22(5)12-13-23(20)6/h8,10-15H,9H2,1-7H3/q+1/b21-19-
InChIKeyDHZPOYLJGAXPHD-VZCXRCSSSA-N
XLogP3.69
TPSA30.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2,7-di(propan-2-yl)cyclohepta-1,3,6-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate?
The IUPAC name of methyl N-[2,7-di(propan-2-yl)cyclohepta-1,3,6-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate (CID 138710749) is methyl N-[2,7-di(propan-2-yl)cyclohepta-1,3,6-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate.
What is the SMILES notation for methyl N-[2,7-di(propan-2-yl)cyclohepta-1,3,6-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate?
The canonical SMILES for methyl N-[2,7-di(propan-2-yl)cyclohepta-1,3,6-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate is CO/C(=N\C1=C(C(C)C)C=CCC=C1C(C)C)c1n(C)cc[n+]1C.
What is the InChIKey of methyl N-[2,7-di(propan-2-yl)cyclohepta-1,3,6-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate?
The InChIKey is DHZPOYLJGAXPHD-VZCXRCSSSA-N. The full InChI is InChI=1S/C20H30N3O/c1-14(2)16-10-8-9-11-17(15(3)4)18(16)21-19(24-7)20-22(5)12-13-23(20)6/h8,10-15H,9H2,1-7H3/q+1/b21-19-.
What are the key properties of methyl N-[2,7-di(propan-2-yl)cyclohepta-1,3,6-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate?
methyl N-[2,7-di(propan-2-yl)cyclohepta-1,3,6-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate has a molecular weight of 328.48 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2,7-di(propan-2-yl)cyclohepta-1,3,6-trien-1-yl]-1,3-dimethylimidazol-1-ium-2-carboximidate is sourced from PubChem (CID 138710749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).