(5S,6S)-2-chloro-3,3-dimethyl-5-naphthalen-2-yl-6-phenyl-1,3-oxazinan-3-ium

C22H23ClNO+ — CID 90710322

IUPAC(5S,6S)-2-chloro-3,3-dimethyl-5-naphthalen-2-yl-6-phenyl-1,3-oxazinan-3-ium
SMILESC[N+]1(C)C[C@H](c2ccc3ccccc3c2)[C@@H](c2ccccc2)OC1Cl
InChIInChI=1S/C22H23ClNO/c1-24(2)15-20(19-13-12-16-8-6-7-11-18(16)14-19)21(25-22(24)23)17-9-4-3-5-10-17/h3-14,20-22H,15H2,1-2H3/q+1/t20-,21-,22?/m1/s1
InChIKeyAKWPRWCHXUSMKP-JAZPPYFYSA-N
MW352.89 g/mol
LogP5.29
Rot. Bonds2

About (5S,6S)-2-chloro-3,3-dimethyl-5-naphthalen-2-yl-6-phenyl-1,3-oxazinan-3-ium

(5S,6S)-2-chloro-3,3-dimethyl-5-naphthalen-2-yl-6-phenyl-1,3-oxazinan-3-ium (PubChem CID 90710322) has the molecular formula C22H23ClNO+ and a molecular weight of 352.89 g/mol. Its IUPAC name is (5S,6S)-2-chloro-3,3-dimethyl-5-naphthalen-2-yl-6-phenyl-1,3-oxazinan-3-ium.

Molecular Properties

Compound Name(5S,6S)-2-chloro-3,3-dimethyl-5-naphthalen-2-yl-6-phenyl-1,3-oxazinan-3-ium
PubChem CID90710322
Molecular FormulaC22H23ClNO+
Molecular Weight352.89 g/mol
Exact Mass352.15
IUPAC Name(5S,6S)-2-chloro-3,3-dimethyl-5-naphthalen-2-yl-6-phenyl-1,3-oxazinan-3-ium
SMILESC[N+]1(C)C[C@H](c2ccc3ccccc3c2)[C@@H](c2ccccc2)OC1Cl
InChIInChI=1S/C22H23ClNO/c1-24(2)15-20(19-13-12-16-8-6-7-11-18(16)14-19)21(25-22(24)23)17-9-4-3-5-10-17/h3-14,20-22H,15H2,1-2H3/q+1/t20-,21-,22?/m1/s1
InChIKeyAKWPRWCHXUSMKP-JAZPPYFYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.89
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-chloro-3,3-dimethyl-5-naphthalen-2-yl-6-phenyl-1,3-oxazinan-3-ium?
The IUPAC name of (5S,6S)-2-chloro-3,3-dimethyl-5-naphthalen-2-yl-6-phenyl-1,3-oxazinan-3-ium (CID 90710322) is (5S,6S)-2-chloro-3,3-dimethyl-5-naphthalen-2-yl-6-phenyl-1,3-oxazinan-3-ium.
What is the SMILES notation for (5S,6S)-2-chloro-3,3-dimethyl-5-naphthalen-2-yl-6-phenyl-1,3-oxazinan-3-ium?
The canonical SMILES for (5S,6S)-2-chloro-3,3-dimethyl-5-naphthalen-2-yl-6-phenyl-1,3-oxazinan-3-ium is C[N+]1(C)C[C@H](c2ccc3ccccc3c2)[C@@H](c2ccccc2)OC1Cl.
What is the InChIKey of (5S,6S)-2-chloro-3,3-dimethyl-5-naphthalen-2-yl-6-phenyl-1,3-oxazinan-3-ium?
The InChIKey is AKWPRWCHXUSMKP-JAZPPYFYSA-N. The full InChI is InChI=1S/C22H23ClNO/c1-24(2)15-20(19-13-12-16-8-6-7-11-18(16)14-19)21(25-22(24)23)17-9-4-3-5-10-17/h3-14,20-22H,15H2,1-2H3/q+1/t20-,21-,22?/m1/s1.
What are the key properties of (5S,6S)-2-chloro-3,3-dimethyl-5-naphthalen-2-yl-6-phenyl-1,3-oxazinan-3-ium?
(5S,6S)-2-chloro-3,3-dimethyl-5-naphthalen-2-yl-6-phenyl-1,3-oxazinan-3-ium has a molecular weight of 352.89 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-chloro-3,3-dimethyl-5-naphthalen-2-yl-6-phenyl-1,3-oxazinan-3-ium is sourced from PubChem (CID 90710322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).