[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium iodide

C13H24ClIN6O — CID 70681236

IUPAC[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium iodide
SMILESCC(C)[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C.[I-]
InChIInChI=1S/C13H23ClN6O.HI/c1-7(2)8(20(3,4)5)6-17-13(21)9-11(15)19-12(16)10(14)18-9;/h7-8H,6H2,1-5H3,(H4-,15,16,17,19,21);1H/t8-;/m1./s1
InChIKeyNSHAALXYSRHCBT-DDWIOCJRSA-N
MW442.73 g/mol
LogP-2.24
Rot. Bonds5

About [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium iodide

[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium iodide (PubChem CID 70681236) has the molecular formula C13H24ClIN6O and a molecular weight of 442.73 g/mol. Its IUPAC name is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium iodide.

Molecular Properties

Compound Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium iodide
PubChem CID70681236
Molecular FormulaC13H24ClIN6O
Molecular Weight442.73 g/mol
Exact Mass442.07
IUPAC Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium iodide
SMILESCC(C)[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C.[I-]
InChIInChI=1S/C13H23ClN6O.HI/c1-7(2)8(20(3,4)5)6-17-13(21)9-11(15)19-12(16)10(14)18-9;/h7-8H,6H2,1-5H3,(H4-,15,16,17,19,21);1H/t8-;/m1./s1
InChIKeyNSHAALXYSRHCBT-DDWIOCJRSA-N
XLogP-2.24
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.73
LogP ≤ 5-2.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium iodide?
The IUPAC name of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium iodide (CID 70681236) is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium iodide.
What is the SMILES notation for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium iodide?
The canonical SMILES for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium iodide is CC(C)[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C.[I-].
What is the InChIKey of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium iodide?
The InChIKey is NSHAALXYSRHCBT-DDWIOCJRSA-N. The full InChI is InChI=1S/C13H23ClN6O.HI/c1-7(2)8(20(3,4)5)6-17-13(21)9-11(15)19-12(16)10(14)18-9;/h7-8H,6H2,1-5H3,(H4-,15,16,17,19,21);1H/t8-;/m1./s1.
What are the key properties of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium iodide?
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium iodide has a molecular weight of 442.73 g/mol, XLogP of -2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium iodide is sourced from PubChem (CID 70681236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).