3,5-diamino-6-chloro-N-[[1,3-dimethyl-5-(trifluoromethylsulfanyl)benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide iodide

C16H16ClF3IN7OS — CID 53258600

IUPAC3,5-diamino-6-chloro-N-[[1,3-dimethyl-5-(trifluoromethylsulfanyl)benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide iodide
SMILESCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(SC(F)(F)F)cc21.[I-]
InChIInChI=1S/C16H15ClF3N7OS.HI/c1-26-8-4-3-7(29-16(18,19)20)5-9(8)27(2)10(26)6-23-15(28)11-13(21)25-14(22)12(17)24-11;/h3-5H,6H2,1-2H3,(H4-,21,22,23,25,28);1H
InChIKeyDFWWTAWXGBPCBE-UHFFFAOYSA-N
MW573.77 g/mol
LogP-0.84
Rot. Bonds4

About 3,5-diamino-6-chloro-N-[[1,3-dimethyl-5-(trifluoromethylsulfanyl)benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide iodide

3,5-diamino-6-chloro-N-[[1,3-dimethyl-5-(trifluoromethylsulfanyl)benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide iodide (PubChem CID 53258600) has the molecular formula C16H16ClF3IN7OS and a molecular weight of 573.77 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[[1,3-dimethyl-5-(trifluoromethylsulfanyl)benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide iodide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[[1,3-dimethyl-5-(trifluoromethylsulfanyl)benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide iodide
PubChem CID53258600
Molecular FormulaC16H16ClF3IN7OS
Molecular Weight573.77 g/mol
Exact Mass572.98
IUPAC Name3,5-diamino-6-chloro-N-[[1,3-dimethyl-5-(trifluoromethylsulfanyl)benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide iodide
SMILESCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(SC(F)(F)F)cc21.[I-]
InChIInChI=1S/C16H15ClF3N7OS.HI/c1-26-8-4-3-7(29-16(18,19)20)5-9(8)27(2)10(26)6-23-15(28)11-13(21)25-14(22)12(17)24-11;/h3-5H,6H2,1-2H3,(H4-,21,22,23,25,28);1H
InChIKeyDFWWTAWXGBPCBE-UHFFFAOYSA-N
XLogP-0.84
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.77
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[[1,3-dimethyl-5-(trifluoromethylsulfanyl)benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide iodide?
The IUPAC name of 3,5-diamino-6-chloro-N-[[1,3-dimethyl-5-(trifluoromethylsulfanyl)benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide iodide (CID 53258600) is 3,5-diamino-6-chloro-N-[[1,3-dimethyl-5-(trifluoromethylsulfanyl)benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide iodide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[[1,3-dimethyl-5-(trifluoromethylsulfanyl)benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide iodide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[[1,3-dimethyl-5-(trifluoromethylsulfanyl)benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide iodide is Cn1c(CNC(=O)c2nc(Cl)c(N)nc2N)[n+](C)c2ccc(SC(F)(F)F)cc21.[I-].
What is the InChIKey of 3,5-diamino-6-chloro-N-[[1,3-dimethyl-5-(trifluoromethylsulfanyl)benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide iodide?
The InChIKey is DFWWTAWXGBPCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N7OS.HI/c1-26-8-4-3-7(29-16(18,19)20)5-9(8)27(2)10(26)6-23-15(28)11-13(21)25-14(22)12(17)24-11;/h3-5H,6H2,1-2H3,(H4-,21,22,23,25,28);1H.
What are the key properties of 3,5-diamino-6-chloro-N-[[1,3-dimethyl-5-(trifluoromethylsulfanyl)benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide iodide?
3,5-diamino-6-chloro-N-[[1,3-dimethyl-5-(trifluoromethylsulfanyl)benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide iodide has a molecular weight of 573.77 g/mol, XLogP of -0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[[1,3-dimethyl-5-(trifluoromethylsulfanyl)benzimidazol-1-ium-2-yl]methyl]pyrazine-2-carboxamide iodide is sourced from PubChem (CID 53258600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).