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

C12H22ClIN6O — CID 44548152

IUPAC[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butan-2-yl]-trimethylazanium iodide
SMILESCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C.[I-]
InChIInChI=1S/C12H21ClN6O.HI/c1-5-7(19(2,3)4)6-16-12(20)8-10(14)18-11(15)9(13)17-8;/h7H,5-6H2,1-4H3,(H4-,14,15,16,18,20);1H/t7-;/m0./s1
InChIKeyMXCXSPGYGYYKIT-FJXQXJEOSA-N
MW428.71 g/mol
LogP-2.49
Rot. Bonds5

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

[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butan-2-yl]-trimethylazanium iodide (PubChem CID 44548152) has the molecular formula C12H22ClIN6O and a molecular weight of 428.71 g/mol. Its IUPAC name is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butan-2-yl]-trimethylazanium iodide.

Molecular Properties

Compound Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butan-2-yl]-trimethylazanium iodide
PubChem CID44548152
Molecular FormulaC12H22ClIN6O
Molecular Weight428.71 g/mol
Exact Mass428.06
IUPAC Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butan-2-yl]-trimethylazanium iodide
SMILESCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C.[I-]
InChIInChI=1S/C12H21ClN6O.HI/c1-5-7(19(2,3)4)6-16-12(20)8-10(14)18-11(15)9(13)17-8;/h7H,5-6H2,1-4H3,(H4-,14,15,16,18,20);1H/t7-;/m0./s1
InChIKeyMXCXSPGYGYYKIT-FJXQXJEOSA-N
XLogP-2.49
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.71
LogP ≤ 5-2.49
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]butan-2-yl]-trimethylazanium iodide?
The IUPAC name of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butan-2-yl]-trimethylazanium iodide (CID 44548152) is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butan-2-yl]-trimethylazanium iodide.
What is the SMILES notation for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butan-2-yl]-trimethylazanium iodide?
The canonical SMILES for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butan-2-yl]-trimethylazanium iodide is CC[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]butan-2-yl]-trimethylazanium iodide?
The InChIKey is MXCXSPGYGYYKIT-FJXQXJEOSA-N. The full InChI is InChI=1S/C12H21ClN6O.HI/c1-5-7(19(2,3)4)6-16-12(20)8-10(14)18-11(15)9(13)17-8;/h7H,5-6H2,1-4H3,(H4-,14,15,16,18,20);1H/t7-;/m0./s1.
What are the key properties of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butan-2-yl]-trimethylazanium iodide?
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butan-2-yl]-trimethylazanium iodide has a molecular weight of 428.71 g/mol, XLogP of -2.49, 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]butan-2-yl]-trimethylazanium iodide is sourced from PubChem (CID 44548152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).