methyl 1,3-dimethyl-N-[2-methyl-4-(2,4,4-trimethylhexan-2-yl)phenyl]imidazol-1-ium-2-carboximidate

C23H36N3O+ — CID 166839765

IUPACmethyl 1,3-dimethyl-N-[2-methyl-4-(2,4,4-trimethylhexan-2-yl)phenyl]imidazol-1-ium-2-carboximidate
SMILESCCC(C)(C)CC(C)(C)c1ccc(/N=C(\OC)c2n(C)cc[n+]2C)c(C)c1
InChIInChI=1S/C23H36N3O/c1-10-22(3,4)16-23(5,6)18-11-12-19(17(2)15-18)24-20(27-9)21-25(7)13-14-26(21)8/h11-15H,10,16H2,1-9H3/q+1/b24-20-
InChIKeyCFJJKZLTRRGMKM-GFMRDNFCSA-N
MW370.56 g/mol
LogP4.99
Rot. Bonds6

About methyl 1,3-dimethyl-N-[2-methyl-4-(2,4,4-trimethylhexan-2-yl)phenyl]imidazol-1-ium-2-carboximidate

methyl 1,3-dimethyl-N-[2-methyl-4-(2,4,4-trimethylhexan-2-yl)phenyl]imidazol-1-ium-2-carboximidate (PubChem CID 166839765) has the molecular formula C23H36N3O+ and a molecular weight of 370.56 g/mol. Its IUPAC name is methyl 1,3-dimethyl-N-[2-methyl-4-(2,4,4-trimethylhexan-2-yl)phenyl]imidazol-1-ium-2-carboximidate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-N-[2-methyl-4-(2,4,4-trimethylhexan-2-yl)phenyl]imidazol-1-ium-2-carboximidate
PubChem CID166839765
Molecular FormulaC23H36N3O+
Molecular Weight370.56 g/mol
Exact Mass370.29
IUPAC Namemethyl 1,3-dimethyl-N-[2-methyl-4-(2,4,4-trimethylhexan-2-yl)phenyl]imidazol-1-ium-2-carboximidate
SMILESCCC(C)(C)CC(C)(C)c1ccc(/N=C(\OC)c2n(C)cc[n+]2C)c(C)c1
InChIInChI=1S/C23H36N3O/c1-10-22(3,4)16-23(5,6)18-11-12-19(17(2)15-18)24-20(27-9)21-25(7)13-14-26(21)8/h11-15H,10,16H2,1-9H3/q+1/b24-20-
InChIKeyCFJJKZLTRRGMKM-GFMRDNFCSA-N
XLogP4.99
TPSA30.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.99
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 1,3-dimethyl-N-[2-methyl-4-(2,4,4-trimethylhexan-2-yl)phenyl]imidazol-1-ium-2-carboximidate?
The IUPAC name of methyl 1,3-dimethyl-N-[2-methyl-4-(2,4,4-trimethylhexan-2-yl)phenyl]imidazol-1-ium-2-carboximidate (CID 166839765) is methyl 1,3-dimethyl-N-[2-methyl-4-(2,4,4-trimethylhexan-2-yl)phenyl]imidazol-1-ium-2-carboximidate.
What is the SMILES notation for methyl 1,3-dimethyl-N-[2-methyl-4-(2,4,4-trimethylhexan-2-yl)phenyl]imidazol-1-ium-2-carboximidate?
The canonical SMILES for methyl 1,3-dimethyl-N-[2-methyl-4-(2,4,4-trimethylhexan-2-yl)phenyl]imidazol-1-ium-2-carboximidate is CCC(C)(C)CC(C)(C)c1ccc(/N=C(\OC)c2n(C)cc[n+]2C)c(C)c1.
What is the InChIKey of methyl 1,3-dimethyl-N-[2-methyl-4-(2,4,4-trimethylhexan-2-yl)phenyl]imidazol-1-ium-2-carboximidate?
The InChIKey is CFJJKZLTRRGMKM-GFMRDNFCSA-N. The full InChI is InChI=1S/C23H36N3O/c1-10-22(3,4)16-23(5,6)18-11-12-19(17(2)15-18)24-20(27-9)21-25(7)13-14-26(21)8/h11-15H,10,16H2,1-9H3/q+1/b24-20-.
What are the key properties of methyl 1,3-dimethyl-N-[2-methyl-4-(2,4,4-trimethylhexan-2-yl)phenyl]imidazol-1-ium-2-carboximidate?
methyl 1,3-dimethyl-N-[2-methyl-4-(2,4,4-trimethylhexan-2-yl)phenyl]imidazol-1-ium-2-carboximidate has a molecular weight of 370.56 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-N-[2-methyl-4-(2,4,4-trimethylhexan-2-yl)phenyl]imidazol-1-ium-2-carboximidate is sourced from PubChem (CID 166839765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).