1,7-di(propan-2-yl)-6,8-dihydro-5H-1,7-naphthyridin-1-ium

C14H23N2+ — CID 89458228

IUPAC1,7-di(propan-2-yl)-6,8-dihydro-5H-1,7-naphthyridin-1-ium
SMILESCC(C)N1CCc2ccc[n+](C(C)C)c2C1
InChIInChI=1S/C14H23N2/c1-11(2)15-9-7-13-6-5-8-16(12(3)4)14(13)10-15/h5-6,8,11-12H,7,9-10H2,1-4H3/q+1
InChIKeyJOBUFSPWOHVWQT-UHFFFAOYSA-N
MW219.35 g/mol
LogP2.32
Rot. Bonds2

About 1,7-di(propan-2-yl)-6,8-dihydro-5H-1,7-naphthyridin-1-ium

1,7-di(propan-2-yl)-6,8-dihydro-5H-1,7-naphthyridin-1-ium (PubChem CID 89458228) has the molecular formula C14H23N2+ and a molecular weight of 219.35 g/mol. Its IUPAC name is 1,7-di(propan-2-yl)-6,8-dihydro-5H-1,7-naphthyridin-1-ium.

Molecular Properties

Compound Name1,7-di(propan-2-yl)-6,8-dihydro-5H-1,7-naphthyridin-1-ium
PubChem CID89458228
Molecular FormulaC14H23N2+
Molecular Weight219.35 g/mol
Exact Mass219.19
IUPAC Name1,7-di(propan-2-yl)-6,8-dihydro-5H-1,7-naphthyridin-1-ium
SMILESCC(C)N1CCc2ccc[n+](C(C)C)c2C1
InChIInChI=1S/C14H23N2/c1-11(2)15-9-7-13-6-5-8-16(12(3)4)14(13)10-15/h5-6,8,11-12H,7,9-10H2,1-4H3/q+1
InChIKeyJOBUFSPWOHVWQT-UHFFFAOYSA-N
XLogP2.32
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,7-di(propan-2-yl)-6,8-dihydro-5H-1,7-naphthyridin-1-ium?
The IUPAC name of 1,7-di(propan-2-yl)-6,8-dihydro-5H-1,7-naphthyridin-1-ium (CID 89458228) is 1,7-di(propan-2-yl)-6,8-dihydro-5H-1,7-naphthyridin-1-ium.
What is the SMILES notation for 1,7-di(propan-2-yl)-6,8-dihydro-5H-1,7-naphthyridin-1-ium?
The canonical SMILES for 1,7-di(propan-2-yl)-6,8-dihydro-5H-1,7-naphthyridin-1-ium is CC(C)N1CCc2ccc[n+](C(C)C)c2C1.
What is the InChIKey of 1,7-di(propan-2-yl)-6,8-dihydro-5H-1,7-naphthyridin-1-ium?
The InChIKey is JOBUFSPWOHVWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N2/c1-11(2)15-9-7-13-6-5-8-16(12(3)4)14(13)10-15/h5-6,8,11-12H,7,9-10H2,1-4H3/q+1.
What are the key properties of 1,7-di(propan-2-yl)-6,8-dihydro-5H-1,7-naphthyridin-1-ium?
1,7-di(propan-2-yl)-6,8-dihydro-5H-1,7-naphthyridin-1-ium has a molecular weight of 219.35 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-di(propan-2-yl)-6,8-dihydro-5H-1,7-naphthyridin-1-ium is sourced from PubChem (CID 89458228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).