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

C11H20ClIN6O — CID 70685424

IUPAC[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl]-trimethylazanium iodide
SMILESC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C.[I-]
InChIInChI=1S/C11H19ClN6O.HI/c1-6(18(2,3)4)5-15-11(19)7-9(13)17-10(14)8(12)16-7;/h6H,5H2,1-4H3,(H4-,13,14,15,17,19);1H/t6-;/m0./s1
InChIKeyHUVCOWVEFWUSRC-RGMNGODLSA-N
MW414.68 g/mol
LogP-2.88
Rot. Bonds4

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

[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl]-trimethylazanium iodide (PubChem CID 70685424) has the molecular formula C11H20ClIN6O and a molecular weight of 414.68 g/mol. Its IUPAC name is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl]-trimethylazanium iodide.

Molecular Properties

Compound Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl]-trimethylazanium iodide
PubChem CID70685424
Molecular FormulaC11H20ClIN6O
Molecular Weight414.68 g/mol
Exact Mass414.04
IUPAC Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl]-trimethylazanium iodide
SMILESC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C.[I-]
InChIInChI=1S/C11H19ClN6O.HI/c1-6(18(2,3)4)5-15-11(19)7-9(13)17-10(14)8(12)16-7;/h6H,5H2,1-4H3,(H4-,13,14,15,17,19);1H/t6-;/m0./s1
InChIKeyHUVCOWVEFWUSRC-RGMNGODLSA-N
XLogP-2.88
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.68
LogP ≤ 5-2.88
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]propan-2-yl]-trimethylazanium iodide?
The IUPAC name of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl]-trimethylazanium iodide (CID 70685424) is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl]-trimethylazanium iodide.
What is the SMILES notation for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl]-trimethylazanium iodide?
The canonical SMILES for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl]-trimethylazanium iodide is 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]propan-2-yl]-trimethylazanium iodide?
The InChIKey is HUVCOWVEFWUSRC-RGMNGODLSA-N. The full InChI is InChI=1S/C11H19ClN6O.HI/c1-6(18(2,3)4)5-15-11(19)7-9(13)17-10(14)8(12)16-7;/h6H,5H2,1-4H3,(H4-,13,14,15,17,19);1H/t6-;/m0./s1.
What are the key properties of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl]-trimethylazanium iodide?
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]propan-2-yl]-trimethylazanium iodide has a molecular weight of 414.68 g/mol, XLogP of -2.88, 4 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]propan-2-yl]-trimethylazanium iodide is sourced from PubChem (CID 70685424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).