2-[2,4,6-triethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate;2-[2,4,6-trimethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate

C35H40N4O2-2 — CID 163459665

IUPAC2-[2,4,6-triethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate;2-[2,4,6-trimethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate
SMILESCCc1cc(CC)c(Cn2ccnc2C)c(CC)c1C#C[O-].Cc1cc(C)c(Cn2ccnc2C)c(C)c1C#C[O-]
InChIInChI=1S/C19H24N2O.C16H18N2O/c1-5-15-12-16(6-2)19(13-21-10-9-20-14(21)4)17(7-3)18(15)8-11-22;1-11-9-12(2)16(13(3)15(11)5-8-19)10-18-7-6-17-14(18)4/h9-10,12,22H,5-7,13H2,1-4H3;6-7,9,19H,10H2,1-4H3/p-2
InChIKeyBNMRMSGFLOXZPI-UHFFFAOYSA-L
MW548.73 g/mol
LogP4.43
Rot. Bonds7

About 2-[2,4,6-triethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate;2-[2,4,6-trimethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate

2-[2,4,6-triethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate;2-[2,4,6-trimethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate (PubChem CID 163459665) has the molecular formula C35H40N4O2-2 and a molecular weight of 548.73 g/mol. Its IUPAC name is 2-[2,4,6-triethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate;2-[2,4,6-trimethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate.

Molecular Properties

Compound Name2-[2,4,6-triethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate;2-[2,4,6-trimethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate
PubChem CID163459665
Molecular FormulaC35H40N4O2-2
Molecular Weight548.73 g/mol
Exact Mass548.32
IUPAC Name2-[2,4,6-triethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate;2-[2,4,6-trimethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate
SMILESCCc1cc(CC)c(Cn2ccnc2C)c(CC)c1C#C[O-].Cc1cc(C)c(Cn2ccnc2C)c(C)c1C#C[O-]
InChIInChI=1S/C19H24N2O.C16H18N2O/c1-5-15-12-16(6-2)19(13-21-10-9-20-14(21)4)17(7-3)18(15)8-11-22;1-11-9-12(2)16(13(3)15(11)5-8-19)10-18-7-6-17-14(18)4/h9-10,12,22H,5-7,13H2,1-4H3;6-7,9,19H,10H2,1-4H3/p-2
InChIKeyBNMRMSGFLOXZPI-UHFFFAOYSA-L
XLogP4.43
TPSA81.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.73
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4,6-triethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate;2-[2,4,6-trimethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate?
The IUPAC name of 2-[2,4,6-triethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate;2-[2,4,6-trimethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate (CID 163459665) is 2-[2,4,6-triethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate;2-[2,4,6-trimethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate.
What is the SMILES notation for 2-[2,4,6-triethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate;2-[2,4,6-trimethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate?
The canonical SMILES for 2-[2,4,6-triethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate;2-[2,4,6-trimethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate is CCc1cc(CC)c(Cn2ccnc2C)c(CC)c1C#C[O-].Cc1cc(C)c(Cn2ccnc2C)c(C)c1C#C[O-].
What is the InChIKey of 2-[2,4,6-triethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate;2-[2,4,6-trimethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate?
The InChIKey is BNMRMSGFLOXZPI-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H24N2O.C16H18N2O/c1-5-15-12-16(6-2)19(13-21-10-9-20-14(21)4)17(7-3)18(15)8-11-22;1-11-9-12(2)16(13(3)15(11)5-8-19)10-18-7-6-17-14(18)4/h9-10,12,22H,5-7,13H2,1-4H3;6-7,9,19H,10H2,1-4H3/p-2.
What are the key properties of 2-[2,4,6-triethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate;2-[2,4,6-trimethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate?
2-[2,4,6-triethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate;2-[2,4,6-trimethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate has a molecular weight of 548.73 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,6-triethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate;2-[2,4,6-trimethyl-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethynolate is sourced from PubChem (CID 163459665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).