3,4,4a,5,6,7-hexahydro-1,6-naphthyridin-1-ium

C8H13N2+ — CID 173072202

IUPAC3,4,4a,5,6,7-hexahydro-1,6-naphthyridin-1-ium
SMILESC1=[NH+]C2=CCNCC2CC1
InChIInChI=1S/C8H12N2/c1-2-7-6-9-5-3-8(7)10-4-1/h3-4,7,9H,1-2,5-6H2/p+1
InChIKeyHWNLPNGRDHMPMO-UHFFFAOYSA-O
MW137.21 g/mol
LogP-0.97
Rot. Bonds

About 3,4,4a,5,6,7-hexahydro-1,6-naphthyridin-1-ium

3,4,4a,5,6,7-hexahydro-1,6-naphthyridin-1-ium (PubChem CID 173072202) has the molecular formula C8H13N2+ and a molecular weight of 137.21 g/mol. Its IUPAC name is 3,4,4a,5,6,7-hexahydro-1,6-naphthyridin-1-ium.

Molecular Properties

Compound Name3,4,4a,5,6,7-hexahydro-1,6-naphthyridin-1-ium
PubChem CID173072202
Molecular FormulaC8H13N2+
Molecular Weight137.21 g/mol
Exact Mass137.11
IUPAC Name3,4,4a,5,6,7-hexahydro-1,6-naphthyridin-1-ium
SMILESC1=[NH+]C2=CCNCC2CC1
InChIInChI=1S/C8H12N2/c1-2-7-6-9-5-3-8(7)10-4-1/h3-4,7,9H,1-2,5-6H2/p+1
InChIKeyHWNLPNGRDHMPMO-UHFFFAOYSA-O
XLogP-0.97
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7-hexahydro-1,6-naphthyridin-1-ium?
The IUPAC name of 3,4,4a,5,6,7-hexahydro-1,6-naphthyridin-1-ium (CID 173072202) is 3,4,4a,5,6,7-hexahydro-1,6-naphthyridin-1-ium.
What is the SMILES notation for 3,4,4a,5,6,7-hexahydro-1,6-naphthyridin-1-ium?
The canonical SMILES for 3,4,4a,5,6,7-hexahydro-1,6-naphthyridin-1-ium is C1=[NH+]C2=CCNCC2CC1.
What is the InChIKey of 3,4,4a,5,6,7-hexahydro-1,6-naphthyridin-1-ium?
The InChIKey is HWNLPNGRDHMPMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N2/c1-2-7-6-9-5-3-8(7)10-4-1/h3-4,7,9H,1-2,5-6H2/p+1.
What are the key properties of 3,4,4a,5,6,7-hexahydro-1,6-naphthyridin-1-ium?
3,4,4a,5,6,7-hexahydro-1,6-naphthyridin-1-ium has a molecular weight of 137.21 g/mol, XLogP of -0.97, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7-hexahydro-1,6-naphthyridin-1-ium is sourced from PubChem (CID 173072202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).