sodium;diiodomethanesulfonate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide

C16H17Cl3I2N3NaO5S — CID 71306834

IUPACsodium;diiodomethanesulfonate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.O=S(=O)([O-])C(I)I.[Na+]
InChIInChI=1S/C15H16Cl3N3O2.CH2I2O3S.Na/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18;2-1(3)7(4,5)6;/h3,5,8-10H,2,4,6-7H2,1H3;1H,(H,4,5,6);/q;;+1/p-1
InChIKeyMIXCUJKCXRNYFM-UHFFFAOYSA-M
MW746.55 g/mol
LogP2.29
Rot. Bonds7

About sodium;diiodomethanesulfonate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide

sodium;diiodomethanesulfonate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide (PubChem CID 71306834) has the molecular formula C16H17Cl3I2N3NaO5S and a molecular weight of 746.55 g/mol. Its IUPAC name is sodium;diiodomethanesulfonate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide.

Molecular Properties

Compound Namesodium;diiodomethanesulfonate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
PubChem CID71306834
Molecular FormulaC16H17Cl3I2N3NaO5S
Molecular Weight746.55 g/mol
Exact Mass744.79
IUPAC Namesodium;diiodomethanesulfonate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
SMILESCCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.O=S(=O)([O-])C(I)I.[Na+]
InChIInChI=1S/C15H16Cl3N3O2.CH2I2O3S.Na/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18;2-1(3)7(4,5)6;/h3,5,8-10H,2,4,6-7H2,1H3;1H,(H,4,5,6);/q;;+1/p-1
InChIKeyMIXCUJKCXRNYFM-UHFFFAOYSA-M
XLogP2.29
TPSA104.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.55
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;diiodomethanesulfonate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The IUPAC name of sodium;diiodomethanesulfonate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide (CID 71306834) is sodium;diiodomethanesulfonate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide.
What is the SMILES notation for sodium;diiodomethanesulfonate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The canonical SMILES for sodium;diiodomethanesulfonate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide is CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1.O=S(=O)([O-])C(I)I.[Na+].
What is the InChIKey of sodium;diiodomethanesulfonate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
The InChIKey is MIXCUJKCXRNYFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16Cl3N3O2.CH2I2O3S.Na/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18;2-1(3)7(4,5)6;/h3,5,8-10H,2,4,6-7H2,1H3;1H,(H,4,5,6);/q;;+1/p-1.
What are the key properties of sodium;diiodomethanesulfonate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide?
sodium;diiodomethanesulfonate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide has a molecular weight of 746.55 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;diiodomethanesulfonate;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide is sourced from PubChem (CID 71306834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).