4,5-dihydropyrido[3,4-b]azocin-9-ium

C10H11N2+ — CID 123308885

IUPAC4,5-dihydropyrido[3,4-b]azocin-9-ium
SMILESC1=C/N=c2/c[nH+]ccc2=CCC1
InChIInChI=1S/C10H10N2/c1-2-4-9-5-7-11-8-10(9)12-6-3-1/h3-8H,1-2H2/p+1/b6-3?,9-4?,12-10-
InChIKeyUMSUXKQXOSLMBC-JXPNSLIVSA-O
MW159.21 g/mol
LogP0.21
Rot. Bonds

About 4,5-dihydropyrido[3,4-b]azocin-9-ium

4,5-dihydropyrido[3,4-b]azocin-9-ium (PubChem CID 123308885) has the molecular formula C10H11N2+ and a molecular weight of 159.21 g/mol. Its IUPAC name is 4,5-dihydropyrido[3,4-b]azocin-9-ium.

Molecular Properties

Compound Name4,5-dihydropyrido[3,4-b]azocin-9-ium
PubChem CID123308885
Molecular FormulaC10H11N2+
Molecular Weight159.21 g/mol
Exact Mass159.09
IUPAC Name4,5-dihydropyrido[3,4-b]azocin-9-ium
SMILESC1=C/N=c2/c[nH+]ccc2=CCC1
InChIInChI=1S/C10H10N2/c1-2-4-9-5-7-11-8-10(9)12-6-3-1/h3-8H,1-2H2/p+1/b6-3?,9-4?,12-10-
InChIKeyUMSUXKQXOSLMBC-JXPNSLIVSA-O
XLogP0.21
TPSA26.50 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydropyrido[3,4-b]azocin-9-ium?
The IUPAC name of 4,5-dihydropyrido[3,4-b]azocin-9-ium (CID 123308885) is 4,5-dihydropyrido[3,4-b]azocin-9-ium.
What is the SMILES notation for 4,5-dihydropyrido[3,4-b]azocin-9-ium?
The canonical SMILES for 4,5-dihydropyrido[3,4-b]azocin-9-ium is C1=C/N=c2/c[nH+]ccc2=CCC1.
What is the InChIKey of 4,5-dihydropyrido[3,4-b]azocin-9-ium?
The InChIKey is UMSUXKQXOSLMBC-JXPNSLIVSA-O. The full InChI is InChI=1S/C10H10N2/c1-2-4-9-5-7-11-8-10(9)12-6-3-1/h3-8H,1-2H2/p+1/b6-3?,9-4?,12-10-.
What are the key properties of 4,5-dihydropyrido[3,4-b]azocin-9-ium?
4,5-dihydropyrido[3,4-b]azocin-9-ium has a molecular weight of 159.21 g/mol, XLogP of 0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydropyrido[3,4-b]azocin-9-ium is sourced from PubChem (CID 123308885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).