2-[[4-amino-6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid

C11H17N6O2S+ — CID 23563973

IUPAC2-[[4-amino-6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILESNc1nc(SCC(=O)O)nc([N+]23CCN(CC2)CC3)n1
InChIInChI=1S/C11H16N6O2S/c12-9-13-10(15-11(14-9)20-7-8(18)19)17-4-1-16(2-5-17)3-6-17/h1-7H2,(H2-,12,13,14,15,18,19)/p+1
InChIKeyXBUKJHRNVUJYPD-UHFFFAOYSA-O
MW297.36 g/mol
LogP-0.73
Rot. Bonds4

About 2-[[4-amino-6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid

2-[[4-amino-6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid (PubChem CID 23563973) has the molecular formula C11H17N6O2S+ and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[[4-amino-6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
PubChem CID23563973
Molecular FormulaC11H17N6O2S+
Molecular Weight297.36 g/mol
Exact Mass297.11
IUPAC Name2-[[4-amino-6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILESNc1nc(SCC(=O)O)nc([N+]23CCN(CC2)CC3)n1
InChIInChI=1S/C11H16N6O2S/c12-9-13-10(15-11(14-9)20-7-8(18)19)17-4-1-16(2-5-17)3-6-17/h1-7H2,(H2-,12,13,14,15,18,19)/p+1
InChIKeyXBUKJHRNVUJYPD-UHFFFAOYSA-O
XLogP-0.73
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[[4-amino-6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-amino-6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid (CID 23563973) is 2-[[4-amino-6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-amino-6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-amino-6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid is Nc1nc(SCC(=O)O)nc([N+]23CCN(CC2)CC3)n1.
What is the InChIKey of 2-[[4-amino-6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The InChIKey is XBUKJHRNVUJYPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16N6O2S/c12-9-13-10(15-11(14-9)20-7-8(18)19)17-4-1-16(2-5-17)3-6-17/h1-7H2,(H2-,12,13,14,15,18,19)/p+1.
What are the key properties of 2-[[4-amino-6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
2-[[4-amino-6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid has a molecular weight of 297.36 g/mol, XLogP of -0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 23563973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).