(2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium

C26H30Cl2NO+ — CID 58573810

IUPAC(2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1O[C@@H](C)[C@@H]2CC
InChIInChI=1S/C26H30Cl2NO/c1-5-14-26(4)16-22(19-8-7-9-21(28)15-19)24(18-10-12-20(27)13-11-18)29-23(6-2)17(3)30-25(26)29/h5,7-13,15,17,22-24H,1,6,14,16H2,2-4H3/q+1/t17-,22+,23-,24+,26-/m0/s1
InChIKeyQIUKRPAMRKUFLL-XSEYPUOTSA-N
MW443.44 g/mol
LogP7.41
Rot. Bonds5

About (2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium

(2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium (PubChem CID 58573810) has the molecular formula C26H30Cl2NO+ and a molecular weight of 443.44 g/mol. Its IUPAC name is (2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium.

Molecular Properties

Compound Name(2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
PubChem CID58573810
Molecular FormulaC26H30Cl2NO+
Molecular Weight443.44 g/mol
Exact Mass442.17
IUPAC Name(2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
SMILESC=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1O[C@@H](C)[C@@H]2CC
InChIInChI=1S/C26H30Cl2NO/c1-5-14-26(4)16-22(19-8-7-9-21(28)15-19)24(18-10-12-20(27)13-11-18)29-23(6-2)17(3)30-25(26)29/h5,7-13,15,17,22-24H,1,6,14,16H2,2-4H3/q+1/t17-,22+,23-,24+,26-/m0/s1
InChIKeyQIUKRPAMRKUFLL-XSEYPUOTSA-N
XLogP7.41
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.44
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The IUPAC name of (2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium (CID 58573810) is (2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium.
What is the SMILES notation for (2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The canonical SMILES for (2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1O[C@@H](C)[C@@H]2CC.
What is the InChIKey of (2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The InChIKey is QIUKRPAMRKUFLL-XSEYPUOTSA-N. The full InChI is InChI=1S/C26H30Cl2NO/c1-5-14-26(4)16-22(19-8-7-9-21(28)15-19)24(18-10-12-20(27)13-11-18)29-23(6-2)17(3)30-25(26)29/h5,7-13,15,17,22-24H,1,6,14,16H2,2-4H3/q+1/t17-,22+,23-,24+,26-/m0/s1.
What are the key properties of (2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
(2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium has a molecular weight of 443.44 g/mol, XLogP of 7.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-2,8-dimethyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium is sourced from PubChem (CID 58573810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).