4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine

C25H21Cl3N4O — CID 56834762

IUPAC4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine
SMILES[O-][n+]1ccc2c(-c3ccccc3Cl)cc(NC3CCNCC3)nc2c1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H21Cl3N4O/c26-19-5-2-1-4-16(19)18-14-22(30-15-8-11-29-12-9-15)31-24-17(18)10-13-32(33)25(24)23-20(27)6-3-7-21(23)28/h1-7,10,13-15,29H,8-9,11-12H2,(H,30,31)
InChIKeyQAVTVQSLMNNQQE-UHFFFAOYSA-N
MW499.83 g/mol
LogP6.33
Rot. Bonds4

About 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine

4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine (PubChem CID 56834762) has the molecular formula C25H21Cl3N4O and a molecular weight of 499.83 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine
PubChem CID56834762
Molecular FormulaC25H21Cl3N4O
Molecular Weight499.83 g/mol
Exact Mass498.08
IUPAC Name4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine
SMILES[O-][n+]1ccc2c(-c3ccccc3Cl)cc(NC3CCNCC3)nc2c1-c1c(Cl)cccc1Cl
InChIInChI=1S/C25H21Cl3N4O/c26-19-5-2-1-4-16(19)18-14-22(30-15-8-11-29-12-9-15)31-24-17(18)10-13-32(33)25(24)23-20(27)6-3-7-21(23)28/h1-7,10,13-15,29H,8-9,11-12H2,(H,30,31)
InChIKeyQAVTVQSLMNNQQE-UHFFFAOYSA-N
XLogP6.33
TPSA63.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.83
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine?
The IUPAC name of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine (CID 56834762) is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine.
What is the SMILES notation for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine?
The canonical SMILES for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine is [O-][n+]1ccc2c(-c3ccccc3Cl)cc(NC3CCNCC3)nc2c1-c1c(Cl)cccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine?
The InChIKey is QAVTVQSLMNNQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl3N4O/c26-19-5-2-1-4-16(19)18-14-22(30-15-8-11-29-12-9-15)31-24-17(18)10-13-32(33)25(24)23-20(27)6-3-7-21(23)28/h1-7,10,13-15,29H,8-9,11-12H2,(H,30,31).
What are the key properties of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine?
4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine has a molecular weight of 499.83 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine is sourced from PubChem (CID 56834762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).