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

C13H24ClN6O+ — CID 58398781

IUPAC[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium
SMILESCC(C)[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C
InChIInChI=1S/C13H23ClN6O/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)/p+1/t8-/m1/s1
InChIKeyVUIQQQXCPLQUKM-MRVPVSSYSA-O
MW315.83 g/mol
LogP0.75
Rot. Bonds5

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

[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium (PubChem CID 58398781) has the molecular formula C13H24ClN6O+ and a molecular weight of 315.83 g/mol. Its IUPAC name is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium
PubChem CID58398781
Molecular FormulaC13H24ClN6O+
Molecular Weight315.83 g/mol
Exact Mass315.17
IUPAC Name[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium
SMILESCC(C)[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)[N+](C)(C)C
InChIInChI=1S/C13H23ClN6O/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)/p+1/t8-/m1/s1
InChIKeyVUIQQQXCPLQUKM-MRVPVSSYSA-O
XLogP0.75
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 50.75
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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Related Compounds

CID 1795
CID 1795
CID 1793
CID 1793
CID 73314
CID 73314
CID 11581093
CID 11581093
CID 44548152
CID 44548152
CID 44548319
CID 44548319
CID 44548321
CID 44548321
CID 70683321
CID 70683321
CID 56935648
CID 56935648
CID 193326
CID 193326
CID 57389652
CID 57389652
CID 15148129
CID 15148129

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium?
The IUPAC name of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium (CID 58398781) is [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium.
What is the SMILES notation for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium?
The canonical SMILES for [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium is CC(C)[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]-3-methylbutan-2-yl]-trimethylazanium?
The InChIKey is VUIQQQXCPLQUKM-MRVPVSSYSA-O. The full InChI is InChI=1S/C13H23ClN6O/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)/p+1/t8-/m1/s1.
What are the key properties of [(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium?
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-3-methylbutan-2-yl]-trimethylazanium has a molecular weight of 315.83 g/mol, XLogP of 0.75, 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 is sourced from PubChem (CID 58398781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).