trimethyl-[[4-(1-methyl-3H-2-benzofuran-1-yl)phenyl]methyl]azanium iodide

C19H24INO — CID 45049668

IUPACtrimethyl-[[4-(1-methyl-3H-2-benzofuran-1-yl)phenyl]methyl]azanium iodide
SMILESCC1(c2ccc(C[N+](C)(C)C)cc2)OCc2ccccc21.[I-]
InChIInChI=1S/C19H24NO.HI/c1-19(18-8-6-5-7-16(18)14-21-19)17-11-9-15(10-12-17)13-20(2,3)4;/h5-12H,13-14H2,1-4H3;1H/q+1;/p-1
InChIKeyKVNSRDVIQDHDDU-UHFFFAOYSA-M
MW409.31 g/mol
LogP0.69
Rot. Bonds3

About trimethyl-[[4-(1-methyl-3H-2-benzofuran-1-yl)phenyl]methyl]azanium iodide

trimethyl-[[4-(1-methyl-3H-2-benzofuran-1-yl)phenyl]methyl]azanium iodide (PubChem CID 45049668) has the molecular formula C19H24INO and a molecular weight of 409.31 g/mol. Its IUPAC name is trimethyl-[[4-(1-methyl-3H-2-benzofuran-1-yl)phenyl]methyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[[4-(1-methyl-3H-2-benzofuran-1-yl)phenyl]methyl]azanium iodide
PubChem CID45049668
Molecular FormulaC19H24INO
Molecular Weight409.31 g/mol
Exact Mass409.09
IUPAC Nametrimethyl-[[4-(1-methyl-3H-2-benzofuran-1-yl)phenyl]methyl]azanium iodide
SMILESCC1(c2ccc(C[N+](C)(C)C)cc2)OCc2ccccc21.[I-]
InChIInChI=1S/C19H24NO.HI/c1-19(18-8-6-5-7-16(18)14-21-19)17-11-9-15(10-12-17)13-20(2,3)4;/h5-12H,13-14H2,1-4H3;1H/q+1;/p-1
InChIKeyKVNSRDVIQDHDDU-UHFFFAOYSA-M
XLogP0.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[[4-(1-methyl-3H-2-benzofuran-1-yl)phenyl]methyl]azanium iodide?
The IUPAC name of trimethyl-[[4-(1-methyl-3H-2-benzofuran-1-yl)phenyl]methyl]azanium iodide (CID 45049668) is trimethyl-[[4-(1-methyl-3H-2-benzofuran-1-yl)phenyl]methyl]azanium iodide.
What is the SMILES notation for trimethyl-[[4-(1-methyl-3H-2-benzofuran-1-yl)phenyl]methyl]azanium iodide?
The canonical SMILES for trimethyl-[[4-(1-methyl-3H-2-benzofuran-1-yl)phenyl]methyl]azanium iodide is CC1(c2ccc(C[N+](C)(C)C)cc2)OCc2ccccc21.[I-].
What is the InChIKey of trimethyl-[[4-(1-methyl-3H-2-benzofuran-1-yl)phenyl]methyl]azanium iodide?
The InChIKey is KVNSRDVIQDHDDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24NO.HI/c1-19(18-8-6-5-7-16(18)14-21-19)17-11-9-15(10-12-17)13-20(2,3)4;/h5-12H,13-14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[[4-(1-methyl-3H-2-benzofuran-1-yl)phenyl]methyl]azanium iodide?
trimethyl-[[4-(1-methyl-3H-2-benzofuran-1-yl)phenyl]methyl]azanium iodide has a molecular weight of 409.31 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[4-(1-methyl-3H-2-benzofuran-1-yl)phenyl]methyl]azanium iodide is sourced from PubChem (CID 45049668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).