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

C25H28Cl2NO+ — CID 58573117

IUPAC(3S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-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(c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2CC
InChIInChI=1S/C25H28Cl2NO/c1-4-13-25(3)15-22(18-7-6-8-20(27)14-18)23(17-9-11-19(26)12-10-17)28-21(5-2)16-29-24(25)28/h4,6-12,14,21-23H,1,5,13,15-16H2,2-3H3/q+1/t21-,22+,23?,25-/m0/s1
InChIKeyAUMFGZVXXDCGNH-PYCXZRKXSA-N
MW429.41 g/mol
LogP7.02
Rot. Bonds5

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

(3S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium (PubChem CID 58573117) has the molecular formula C25H28Cl2NO+ and a molecular weight of 429.41 g/mol. Its IUPAC name is (3S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium.

Molecular Properties

Compound Name(3S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
PubChem CID58573117
Molecular FormulaC25H28Cl2NO+
Molecular Weight429.41 g/mol
Exact Mass428.15
IUPAC Name(3S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-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(c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2CC
InChIInChI=1S/C25H28Cl2NO/c1-4-13-25(3)15-22(18-7-6-8-20(27)14-18)23(17-9-11-19(26)12-10-17)28-21(5-2)16-29-24(25)28/h4,6-12,14,21-23H,1,5,13,15-16H2,2-3H3/q+1/t21-,22+,23?,25-/m0/s1
InChIKeyAUMFGZVXXDCGNH-PYCXZRKXSA-N
XLogP7.02
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.41
LogP ≤ 57.02
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The IUPAC name of (3S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium (CID 58573117) is (3S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-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 (3S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The canonical SMILES for (3S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-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(c2ccc(Cl)cc2)[N+]2=C1OC[C@@H]2CC.
What is the InChIKey of (3S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The InChIKey is AUMFGZVXXDCGNH-PYCXZRKXSA-N. The full InChI is InChI=1S/C25H28Cl2NO/c1-4-13-25(3)15-22(18-7-6-8-20(27)14-18)23(17-9-11-19(26)12-10-17)28-21(5-2)16-29-24(25)28/h4,6-12,14,21-23H,1,5,13,15-16H2,2-3H3/q+1/t21-,22+,23?,25-/m0/s1.
What are the key properties of (3S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
(3S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium has a molecular weight of 429.41 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium is sourced from PubChem (CID 58573117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).