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

C14H26ClN6O+ — CID 44548322

IUPAC[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium
SMILESCCCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C
InChIInChI=1S/C14H25ClN6O/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)/p+1/t9-/m0/s1
InChIKeyXKSSRERPTIUPML-VIFPVBQESA-O
MW329.86 g/mol
LogP1.29
Rot. Bonds7

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

[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium (PubChem CID 44548322) has the molecular formula C14H26ClN6O+ and a molecular weight of 329.86 g/mol. Its IUPAC name is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium
PubChem CID44548322
Molecular FormulaC14H26ClN6O+
Molecular Weight329.86 g/mol
Exact Mass329.19
IUPAC Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium
SMILESCCCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C
InChIInChI=1S/C14H25ClN6O/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)/p+1/t9-/m0/s1
InChIKeyXKSSRERPTIUPML-VIFPVBQESA-O
XLogP1.29
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium (CID 44548322) is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium.
What is the SMILES notation for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium?
The canonical SMILES for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium is CCCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C.
What is the InChIKey of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium?
The InChIKey is XKSSRERPTIUPML-VIFPVBQESA-O. The full InChI is InChI=1S/C14H25ClN6O/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)/p+1/t9-/m0/s1.
What are the key properties of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium?
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]hexan-2-yl]-trimethylazanium has a molecular weight of 329.86 g/mol, XLogP of 1.29, 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 is sourced from PubChem (CID 44548322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).