(1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate

C101H137I8N12O22S+7 — CID 163485791

IUPAC(1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(I)C(=O)OCC[NH+]1CCCCC1.CC(=O)C(C)(I)C(=O)OCC[NH+]1CCOCC1.CC(=O)C(C)(I)C(=O)OCC[NH+]1CCS(=O)(=O)CC1.CC(C)(I)C(=O)OCC1=Nc2ccccc2[NH2+]1.CC(C)(I)C(=O)OCCCc1[nH]c2ccccc2[nH+]1.CC(C)(I)C(=O)OCCc1cc2ccccc2[nH]1.CC1=C(COC(=O)C(I)c2ccccc2)[NH+]=CC1.C[n+]1c(COC(=O)C(I)c2ccccc2)ccn1N
InChIInChI=1S/C14H17IN2O2.C14H16INO2.C14H14INO2.C13H15IN3O2.C12H13IN2O2.C12H20INO3.C11H18INO5S.C11H18INO4/c1-14(2,15)13(18)19-9-5-8-12-16-10-6-3-4-7-11(10)17-12;1-14(2,15)13(17)18-8-7-11-9-10-5-3-4-6-12(10)16-11;1-10-7-8-16-12(10)9-18-14(17)13(15)11-5-3-2-4-6-11;1-16-11(7-8-17(16)15)9-19-13(18)12(14)10-5-3-2-4-6-10;1-12(2,13)11(16)17-7-10-14-8-5-3-4-6-9(8)15-10;1-10(15)12(2,13)11(16)17-9-8-14-6-4-3-5-7-14;1-9(14)11(2,12)10(15)18-6-3-13-4-7-19(16,17)8-5-13;1-9(14)11(2,12)10(15)17-8-5-13-3-6-16-7-4-13/h3-4,6-7H,5,8-9H2,1-2H3,(H,16,17);3-6,9,16H,7-8H2,1-2H3;2-6,8,13H,7,9H2,1H3;2-8,12H,9,15H2,1H3;3-6H,7H2,1-2H3,(H,14,15);3-9H2,1-2H3;3-8H2,1-2H3;3-8H2,1-2H3/q;;;+1;;;;/p+6
InChIKeyCIKLBHJXQSUFSF-UHFFFAOYSA-T
MW2918.57 g/mol
LogP8.84
Rot. Bonds35

About (1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate

(1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate (PubChem CID 163485791) has the molecular formula C101H137I8N12O22S+7 and a molecular weight of 2918.57 g/mol. Its IUPAC name is (1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name(1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate
PubChem CID163485791
Molecular FormulaC101H137I8N12O22S+7
Molecular Weight2918.57 g/mol
Exact Mass2917.20
IUPAC Name(1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(I)C(=O)OCC[NH+]1CCCCC1.CC(=O)C(C)(I)C(=O)OCC[NH+]1CCOCC1.CC(=O)C(C)(I)C(=O)OCC[NH+]1CCS(=O)(=O)CC1.CC(C)(I)C(=O)OCC1=Nc2ccccc2[NH2+]1.CC(C)(I)C(=O)OCCCc1[nH]c2ccccc2[nH+]1.CC(C)(I)C(=O)OCCc1cc2ccccc2[nH]1.CC1=C(COC(=O)C(I)c2ccccc2)[NH+]=CC1.C[n+]1c(COC(=O)C(I)c2ccccc2)ccn1N
InChIInChI=1S/C14H17IN2O2.C14H16INO2.C14H14INO2.C13H15IN3O2.C12H13IN2O2.C12H20INO3.C11H18INO5S.C11H18INO4/c1-14(2,15)13(18)19-9-5-8-12-16-10-6-3-4-7-11(10)17-12;1-14(2,15)13(17)18-8-7-11-9-10-5-3-4-6-12(10)16-11;1-10-7-8-16-12(10)9-18-14(17)13(15)11-5-3-2-4-6-11;1-16-11(7-8-17(16)15)9-19-13(18)12(14)10-5-3-2-4-6-10;1-12(2,13)11(16)17-7-10-14-8-5-3-4-6-9(8)15-10;1-10(15)12(2,13)11(16)17-9-8-14-6-4-3-5-7-14;1-9(14)11(2,12)10(15)18-6-3-13-4-7-19(16,17)8-5-13;1-9(14)11(2,12)10(15)17-8-5-13-3-6-16-7-4-13/h3-4,6-7H,5,8-9H2,1-2H3,(H,16,17);3-6,9,16H,7-8H2,1-2H3;2-6,8,13H,7,9H2,1H3;2-8,12H,9,15H2,1H3;3-6H,7H2,1-2H3,(H,14,15);3-9H2,1-2H3;3-8H2,1-2H3;3-8H2,1-2H3/q;;;+1;;;;/p+6
InChIKeyCIKLBHJXQSUFSF-UHFFFAOYSA-T
XLogP8.84
TPSA441.79 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds35
Heavy Atoms144
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002918.57
LogP ≤ 58.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate?
The IUPAC name of (1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate (CID 163485791) is (1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate.
What is the SMILES notation for (1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate?
The canonical SMILES for (1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate is CC(=O)C(C)(I)C(=O)OCC[NH+]1CCCCC1.CC(=O)C(C)(I)C(=O)OCC[NH+]1CCOCC1.CC(=O)C(C)(I)C(=O)OCC[NH+]1CCS(=O)(=O)CC1.CC(C)(I)C(=O)OCC1=Nc2ccccc2[NH2+]1.CC(C)(I)C(=O)OCCCc1[nH]c2ccccc2[nH+]1.CC(C)(I)C(=O)OCCc1cc2ccccc2[nH]1.CC1=C(COC(=O)C(I)c2ccccc2)[NH+]=CC1.C[n+]1c(COC(=O)C(I)c2ccccc2)ccn1N.
What is the InChIKey of (1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate?
The InChIKey is CIKLBHJXQSUFSF-UHFFFAOYSA-T. The full InChI is InChI=1S/C14H17IN2O2.C14H16INO2.C14H14INO2.C13H15IN3O2.C12H13IN2O2.C12H20INO3.C11H18INO5S.C11H18INO4/c1-14(2,15)13(18)19-9-5-8-12-16-10-6-3-4-7-11(10)17-12;1-14(2,15)13(17)18-8-7-11-9-10-5-3-4-6-12(10)16-11;1-10-7-8-16-12(10)9-18-14(17)13(15)11-5-3-2-4-6-11;1-16-11(7-8-17(16)15)9-19-13(18)12(14)10-5-3-2-4-6-10;1-12(2,13)11(16)17-7-10-14-8-5-3-4-6-9(8)15-10;1-10(15)12(2,13)11(16)17-9-8-14-6-4-3-5-7-14;1-9(14)11(2,12)10(15)18-6-3-13-4-7-19(16,17)8-5-13;1-9(14)11(2,12)10(15)17-8-5-13-3-6-16-7-4-13/h3-4,6-7H,5,8-9H2,1-2H3,(H,16,17);3-6,9,16H,7-8H2,1-2H3;2-6,8,13H,7,9H2,1H3;2-8,12H,9,15H2,1H3;3-6H,7H2,1-2H3,(H,14,15);3-9H2,1-2H3;3-8H2,1-2H3;3-8H2,1-2H3/q;;;+1;;;;/p+6.
What are the key properties of (1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate?
(1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate has a molecular weight of 2918.57 g/mol, XLogP of 8.84, 35 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-methylpyrazol-2-ium-3-yl)methyl 2-iodo-2-phenylacetate;1H-benzimidazol-1-ium-2-ylmethyl 2-iodo-2-methylpropanoate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2-iodo-2-methylpropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-iodo-2-methyl-3-oxobutanoate;2-(1H-indol-2-yl)ethyl 2-iodo-2-methylpropanoate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-iodo-2-phenylacetate;2-morpholin-4-ium-4-ylethyl 2-iodo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-iodo-2-methyl-3-oxobutanoate is sourced from PubChem (CID 163485791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).