(5R,6S,8S)-2-chloro-8-methyl-5-[(1-oxo-2H-quinolin-1-ium-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol

C21H19ClF3N2O3+ — CID 66969039

About (5R,6S,8S)-2-chloro-8-methyl-5-[(1-oxo-2H-quinolin-1-ium-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol

(5R,6S,8S)-2-chloro-8-methyl-5-[(1-oxo-2H-quinolin-1-ium-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol (PubChem CID 66969039) has the molecular formula C21H19ClF3N2O3+ and a molecular weight of 439.84 g/mol. Its IUPAC name is (5R,6S,8S)-2-chloro-8-methyl-5-[(1-oxo-2H-quinolin-1-ium-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol.

Molecular Properties

• Compound Name: (5R,6S,8S)-2-chloro-8-methyl-5-[(1-oxo-2H-quinolin-1-ium-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
• PubChem CID: 66969039
• Molecular Formula: C21H19ClF3N2O3+
• Molecular Weight: 439.84 g/mol
• Exact Mass: 439.10
• IUPAC Name: (5R,6S,8S)-2-chloro-8-methyl-5-[(1-oxo-2H-quinolin-1-ium-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
• SMILES: C[C@H]1C[C@@](O)(C(F)(F)F)[C@H](Nc2cccc3c2C=CC[N+]3=O)c2ccc(Cl)c(O)c21
• InChI: InChI=1S/C21H18ClF3N2O3/c1-11-10-20(29,21(23,24)25)19(13-7-8-14(22)18(28)17(11)13)26-15-5-2-6-16-12(15)4-3-9-27(16)30/h2-8,11,19,26,29H,9-10H2,1H3/p+1/t11-,19+,20-/m0/s1
• InChIKey: LCEGOHXGFYKJMQ-LDZBWSAGSA-O
• XLogP: 5.44
• TPSA: 72.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.84
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,8S)-2-chloro-8-methyl-5-[(1-oxo-2H-quinolin-1-ium-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?

The IUPAC name of (5R,6S,8S)-2-chloro-8-methyl-5-[(1-oxo-2H-quinolin-1-ium-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol (CID 66969039) is (5R,6S,8S)-2-chloro-8-methyl-5-[(1-oxo-2H-quinolin-1-ium-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol.

What is the SMILES notation for (5R,6S,8S)-2-chloro-8-methyl-5-[(1-oxo-2H-quinolin-1-ium-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?

The canonical SMILES for (5R,6S,8S)-2-chloro-8-methyl-5-[(1-oxo-2H-quinolin-1-ium-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol is C[C@H]1C[C@@](O)(C(F)(F)F)[C@H](Nc2cccc3c2C=CC[N+]3=O)c2ccc(Cl)c(O)c21.

What is the InChIKey of (5R,6S,8S)-2-chloro-8-methyl-5-[(1-oxo-2H-quinolin-1-ium-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?

The InChIKey is LCEGOHXGFYKJMQ-LDZBWSAGSA-O. The full InChI is InChI=1S/C21H18ClF3N2O3/c1-11-10-20(29,21(23,24)25)19(13-7-8-14(22)18(28)17(11)13)26-15-5-2-6-16-12(15)4-3-9-27(16)30/h2-8,11,19,26,29H,9-10H2,1H3/p+1/t11-,19+,20-/m0/s1.

What are the key properties of (5R,6S,8S)-2-chloro-8-methyl-5-[(1-oxo-2H-quinolin-1-ium-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?

(5R,6S,8S)-2-chloro-8-methyl-5-[(1-oxo-2H-quinolin-1-ium-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol has a molecular weight of 439.84 g/mol, XLogP of 5.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,8S)-2-chloro-8-methyl-5-[(1-oxo-2H-quinolin-1-ium-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol is sourced from PubChem (CID 66969039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).