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

C14H26ClIN6O — CID 44548321

IUPAC[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium iodide
SMILESCCCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C.[I-]
InChIInChI=1S/C14H25ClN6O.HI/c1-5-6-7-9(21(2,3)4)8-18-14(22)10-12(16)20-13(17)11(15)19-10;/h9H,5-8H2,1-4H3,(H4-,16,17,18,20,22);1H/t9-;/m0./s1
InChIKeySJSLUMHGPOBQOL-FVGYRXGTSA-N
MW456.76 g/mol
LogP-1.71
Rot. Bonds7

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

[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium iodide (PubChem CID 44548321) has the molecular formula C14H26ClIN6O and a molecular weight of 456.76 g/mol. Its IUPAC name is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium iodide.

Molecular Properties

Compound Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium iodide
PubChem CID44548321
Molecular FormulaC14H26ClIN6O
Molecular Weight456.76 g/mol
Exact Mass456.09
IUPAC Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium iodide
SMILESCCCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C.[I-]
InChIInChI=1S/C14H25ClN6O.HI/c1-5-6-7-9(21(2,3)4)8-18-14(22)10-12(16)20-13(17)11(15)19-10;/h9H,5-8H2,1-4H3,(H4-,16,17,18,20,22);1H/t9-;/m0./s1
InChIKeySJSLUMHGPOBQOL-FVGYRXGTSA-N
XLogP-1.71
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.76
LogP ≤ 5-1.71
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]hexan-2-yl]-trimethylazanium iodide?
The IUPAC name of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium iodide (CID 44548321) is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium iodide.
What is the SMILES notation for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium iodide?
The canonical SMILES for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium iodide is CCCC[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]hexan-2-yl]-trimethylazanium iodide?
The InChIKey is SJSLUMHGPOBQOL-FVGYRXGTSA-N. The full InChI is InChI=1S/C14H25ClN6O.HI/c1-5-6-7-9(21(2,3)4)8-18-14(22)10-12(16)20-13(17)11(15)19-10;/h9H,5-8H2,1-4H3,(H4-,16,17,18,20,22);1H/t9-;/m0./s1.
What are the key properties of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium iodide?
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium iodide has a molecular weight of 456.76 g/mol, XLogP of -1.71, 7 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]hexan-2-yl]-trimethylazanium iodide is sourced from PubChem (CID 44548321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).