4-(1,2,3,4-tetrahydro-1,7-naphthyridin-7-ium-7-yl)butanoic acid

C12H17N2O2+ — CID 67843540

IUPAC4-(1,2,3,4-tetrahydro-1,7-naphthyridin-7-ium-7-yl)butanoic acid
SMILESO=C(O)CCC[n+]1ccc2c(c1)NCCC2
InChIInChI=1S/C12H16N2O2/c15-12(16)4-2-7-14-8-5-10-3-1-6-13-11(10)9-14/h5,8-9,13H,1-4,6-7H2/p+1
InChIKeyDNBGSVKUVAXMEQ-UHFFFAOYSA-O
MW221.28 g/mol
LogP1.20
Rot. Bonds4

About 4-(1,2,3,4-tetrahydro-1,7-naphthyridin-7-ium-7-yl)butanoic acid

4-(1,2,3,4-tetrahydro-1,7-naphthyridin-7-ium-7-yl)butanoic acid (PubChem CID 67843540) has the molecular formula C12H17N2O2+ and a molecular weight of 221.28 g/mol. Its IUPAC name is 4-(1,2,3,4-tetrahydro-1,7-naphthyridin-7-ium-7-yl)butanoic acid.

Molecular Properties

Compound Name4-(1,2,3,4-tetrahydro-1,7-naphthyridin-7-ium-7-yl)butanoic acid
PubChem CID67843540
Molecular FormulaC12H17N2O2+
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Name4-(1,2,3,4-tetrahydro-1,7-naphthyridin-7-ium-7-yl)butanoic acid
SMILESO=C(O)CCC[n+]1ccc2c(c1)NCCC2
InChIInChI=1S/C12H16N2O2/c15-12(16)4-2-7-14-8-5-10-3-1-6-13-11(10)9-14/h5,8-9,13H,1-4,6-7H2/p+1
InChIKeyDNBGSVKUVAXMEQ-UHFFFAOYSA-O
XLogP1.20
TPSA53.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4-tetrahydro-1,7-naphthyridin-7-ium-7-yl)butanoic acid?
The IUPAC name of 4-(1,2,3,4-tetrahydro-1,7-naphthyridin-7-ium-7-yl)butanoic acid (CID 67843540) is 4-(1,2,3,4-tetrahydro-1,7-naphthyridin-7-ium-7-yl)butanoic acid.
What is the SMILES notation for 4-(1,2,3,4-tetrahydro-1,7-naphthyridin-7-ium-7-yl)butanoic acid?
The canonical SMILES for 4-(1,2,3,4-tetrahydro-1,7-naphthyridin-7-ium-7-yl)butanoic acid is O=C(O)CCC[n+]1ccc2c(c1)NCCC2.
What is the InChIKey of 4-(1,2,3,4-tetrahydro-1,7-naphthyridin-7-ium-7-yl)butanoic acid?
The InChIKey is DNBGSVKUVAXMEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2O2/c15-12(16)4-2-7-14-8-5-10-3-1-6-13-11(10)9-14/h5,8-9,13H,1-4,6-7H2/p+1.
What are the key properties of 4-(1,2,3,4-tetrahydro-1,7-naphthyridin-7-ium-7-yl)butanoic acid?
4-(1,2,3,4-tetrahydro-1,7-naphthyridin-7-ium-7-yl)butanoic acid has a molecular weight of 221.28 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4-tetrahydro-1,7-naphthyridin-7-ium-7-yl)butanoic acid is sourced from PubChem (CID 67843540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).