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

C30H31Cl3N4O — CID 56834763

IUPAC4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,7-naphthyridin-7-ium-2-amine
SMILESCN1C(C)(C)CC(Nc2cc(-c3ccccc3Cl)c3cc[n+]([O-])c(-c4c(Cl)cccc4Cl)c3n2)CC1(C)C
InChIInChI=1S/C30H31Cl3N4O/c1-29(2)16-18(17-30(3,4)36(29)5)34-25-15-21(19-9-6-7-10-22(19)31)20-13-14-37(38)28(27(20)35-25)26-23(32)11-8-12-24(26)33/h6-15,18H,16-17H2,1-5H3,(H,34,35)
InChIKeyWOXFIIIHPWKJPG-UHFFFAOYSA-N
MW569.96 g/mol
LogP8.23
Rot. Bonds4

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

4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,7-naphthyridin-7-ium-2-amine (PubChem CID 56834763) has the molecular formula C30H31Cl3N4O and a molecular weight of 569.96 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,7-naphthyridin-7-ium-2-amine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,7-naphthyridin-7-ium-2-amine
PubChem CID56834763
Molecular FormulaC30H31Cl3N4O
Molecular Weight569.96 g/mol
Exact Mass568.16
IUPAC Name4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,7-naphthyridin-7-ium-2-amine
SMILESCN1C(C)(C)CC(Nc2cc(-c3ccccc3Cl)c3cc[n+]([O-])c(-c4c(Cl)cccc4Cl)c3n2)CC1(C)C
InChIInChI=1S/C30H31Cl3N4O/c1-29(2)16-18(17-30(3,4)36(29)5)34-25-15-21(19-9-6-7-10-22(19)31)20-13-14-37(38)28(27(20)35-25)26-23(32)11-8-12-24(26)33/h6-15,18H,16-17H2,1-5H3,(H,34,35)
InChIKeyWOXFIIIHPWKJPG-UHFFFAOYSA-N
XLogP8.23
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.96
LogP ≤ 58.23
H-Bond Donors ≤ 51
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-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,7-naphthyridin-7-ium-2-amine?
The IUPAC name of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,7-naphthyridin-7-ium-2-amine (CID 56834763) is 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-(1,2,2,6,6-pentamethylpiperidin-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-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,7-naphthyridin-7-ium-2-amine?
The canonical SMILES for 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,7-naphthyridin-7-ium-2-amine is CN1C(C)(C)CC(Nc2cc(-c3ccccc3Cl)c3cc[n+]([O-])c(-c4c(Cl)cccc4Cl)c3n2)CC1(C)C.
What is the InChIKey of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,7-naphthyridin-7-ium-2-amine?
The InChIKey is WOXFIIIHPWKJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl3N4O/c1-29(2)16-18(17-30(3,4)36(29)5)34-25-15-21(19-9-6-7-10-22(19)31)20-13-14-37(38)28(27(20)35-25)26-23(32)11-8-12-24(26)33/h6-15,18H,16-17H2,1-5H3,(H,34,35).
What are the key properties of 4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,7-naphthyridin-7-ium-2-amine?
4-(2-chlorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,7-naphthyridin-7-ium-2-amine has a molecular weight of 569.96 g/mol, XLogP of 8.23, 4 rotatable bonds, 1 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-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,7-naphthyridin-7-ium-2-amine is sourced from PubChem (CID 56834763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).