acetic acid;6-bromo-N-methyl-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine;5-bromopyridin-2-amine;diiodoiodanium;isocyanomethane;3-phenylpropanal;hydroiodide

C34H39Br2I4N6O3+ — CID 158356866

IUPACacetic acid;6-bromo-N-methyl-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine;5-bromopyridin-2-amine;diiodoiodanium;isocyanomethane;3-phenylpropanal;hydroiodide
SMILESCC(=O)O.CNc1c(CCc2ccccc2)nc2ccc(Br)cn12.I.I[I+]I.Nc1ccc(Br)cn1.O=CCCc1ccccc1.[C-]#[N+]C
InChIInChI=1S/C16H16BrN3.C9H10O.C5H5BrN2.C2H3N.C2H4O2.I3.HI/c1-18-16-14(9-7-12-5-3-2-4-6-12)19-15-10-8-13(17)11-20(15)16;10-8-4-7-9-5-2-1-3-6-9;6-4-1-2-5(7)8-3-4;1-3-2;1-2(3)4;1-3-2;/h2-6,8,10-11,18H,7,9H2,1H3;1-3,5-6,8H,4,7H2;1-3H,(H2,7,8);1H3;1H3,(H,3,4);;1H/q;;;;;+1;
InChIKeyLCRUNQMROWKWEB-UHFFFAOYSA-N
MW1247.15 g/mol
LogP7.19
Rot. Bonds7

About acetic acid;6-bromo-N-methyl-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine;5-bromopyridin-2-amine;diiodoiodanium;isocyanomethane;3-phenylpropanal;hydroiodide

acetic acid;6-bromo-N-methyl-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine;5-bromopyridin-2-amine;diiodoiodanium;isocyanomethane;3-phenylpropanal;hydroiodide (PubChem CID 158356866) has the molecular formula C34H39Br2I4N6O3+ and a molecular weight of 1247.15 g/mol. Its IUPAC name is acetic acid;6-bromo-N-methyl-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine;5-bromopyridin-2-amine;diiodoiodanium;isocyanomethane;3-phenylpropanal;hydroiodide.

Molecular Properties

Compound Nameacetic acid;6-bromo-N-methyl-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine;5-bromopyridin-2-amine;diiodoiodanium;isocyanomethane;3-phenylpropanal;hydroiodide
PubChem CID158356866
Molecular FormulaC34H39Br2I4N6O3+
Molecular Weight1247.15 g/mol
Exact Mass1244.76
IUPAC Nameacetic acid;6-bromo-N-methyl-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine;5-bromopyridin-2-amine;diiodoiodanium;isocyanomethane;3-phenylpropanal;hydroiodide
SMILESCC(=O)O.CNc1c(CCc2ccccc2)nc2ccc(Br)cn12.I.I[I+]I.Nc1ccc(Br)cn1.O=CCCc1ccccc1.[C-]#[N+]C
InChIInChI=1S/C16H16BrN3.C9H10O.C5H5BrN2.C2H3N.C2H4O2.I3.HI/c1-18-16-14(9-7-12-5-3-2-4-6-12)19-15-10-8-13(17)11-20(15)16;10-8-4-7-9-5-2-1-3-6-9;6-4-1-2-5(7)8-3-4;1-3-2;1-2(3)4;1-3-2;/h2-6,8,10-11,18H,7,9H2,1H3;1-3,5-6,8H,4,7H2;1-3H,(H2,7,8);1H3;1H3,(H,3,4);;1H/q;;;;;+1;
InChIKeyLCRUNQMROWKWEB-UHFFFAOYSA-N
XLogP7.19
TPSA126.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.15
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;6-bromo-N-methyl-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine;5-bromopyridin-2-amine;diiodoiodanium;isocyanomethane;3-phenylpropanal;hydroiodide?
The IUPAC name of acetic acid;6-bromo-N-methyl-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine;5-bromopyridin-2-amine;diiodoiodanium;isocyanomethane;3-phenylpropanal;hydroiodide (CID 158356866) is acetic acid;6-bromo-N-methyl-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine;5-bromopyridin-2-amine;diiodoiodanium;isocyanomethane;3-phenylpropanal;hydroiodide.
What is the SMILES notation for acetic acid;6-bromo-N-methyl-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine;5-bromopyridin-2-amine;diiodoiodanium;isocyanomethane;3-phenylpropanal;hydroiodide?
The canonical SMILES for acetic acid;6-bromo-N-methyl-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine;5-bromopyridin-2-amine;diiodoiodanium;isocyanomethane;3-phenylpropanal;hydroiodide is CC(=O)O.CNc1c(CCc2ccccc2)nc2ccc(Br)cn12.I.I[I+]I.Nc1ccc(Br)cn1.O=CCCc1ccccc1.[C-]#[N+]C.
What is the InChIKey of acetic acid;6-bromo-N-methyl-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine;5-bromopyridin-2-amine;diiodoiodanium;isocyanomethane;3-phenylpropanal;hydroiodide?
The InChIKey is LCRUNQMROWKWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3.C9H10O.C5H5BrN2.C2H3N.C2H4O2.I3.HI/c1-18-16-14(9-7-12-5-3-2-4-6-12)19-15-10-8-13(17)11-20(15)16;10-8-4-7-9-5-2-1-3-6-9;6-4-1-2-5(7)8-3-4;1-3-2;1-2(3)4;1-3-2;/h2-6,8,10-11,18H,7,9H2,1H3;1-3,5-6,8H,4,7H2;1-3H,(H2,7,8);1H3;1H3,(H,3,4);;1H/q;;;;;+1;.
What are the key properties of acetic acid;6-bromo-N-methyl-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine;5-bromopyridin-2-amine;diiodoiodanium;isocyanomethane;3-phenylpropanal;hydroiodide?
acetic acid;6-bromo-N-methyl-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine;5-bromopyridin-2-amine;diiodoiodanium;isocyanomethane;3-phenylpropanal;hydroiodide has a molecular weight of 1247.15 g/mol, XLogP of 7.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-bromo-N-methyl-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine;5-bromopyridin-2-amine;diiodoiodanium;isocyanomethane;3-phenylpropanal;hydroiodide is sourced from PubChem (CID 158356866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).