(5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium

C23H28N3O+ — CID 71310801

IUPAC(5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESCc1cc(C)c(-n2c[n+]3c(n2)COC(C)(C)[C@@H]3Cc2ccccc2)c(C)c1
InChIInChI=1S/C23H28N3O/c1-16-11-17(2)22(18(3)12-16)26-15-25-20(13-19-9-7-6-8-10-19)23(4,5)27-14-21(25)24-26/h6-12,15,20H,13-14H2,1-5H3/q+1/t20-/m0/s1
InChIKeyPEAPBLXOZOPHTK-FQEVSTJZSA-N
MW362.50 g/mol
LogP4.18
Rot. Bonds3

About (5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium

(5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (PubChem CID 71310801) has the molecular formula C23H28N3O+ and a molecular weight of 362.50 g/mol. Its IUPAC name is (5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.

Molecular Properties

Compound Name(5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
PubChem CID71310801
Molecular FormulaC23H28N3O+
Molecular Weight362.50 g/mol
Exact Mass362.22
IUPAC Name(5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium
SMILESCc1cc(C)c(-n2c[n+]3c(n2)COC(C)(C)[C@@H]3Cc2ccccc2)c(C)c1
InChIInChI=1S/C23H28N3O/c1-16-11-17(2)22(18(3)12-16)26-15-25-20(13-19-9-7-6-8-10-19)23(4,5)27-14-21(25)24-26/h6-12,15,20H,13-14H2,1-5H3/q+1/t20-/m0/s1
InChIKeyPEAPBLXOZOPHTK-FQEVSTJZSA-N
XLogP4.18
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The IUPAC name of (5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium (CID 71310801) is (5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium.
What is the SMILES notation for (5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The canonical SMILES for (5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is Cc1cc(C)c(-n2c[n+]3c(n2)COC(C)(C)[C@@H]3Cc2ccccc2)c(C)c1.
What is the InChIKey of (5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
The InChIKey is PEAPBLXOZOPHTK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N3O/c1-16-11-17(2)22(18(3)12-16)26-15-25-20(13-19-9-7-6-8-10-19)23(4,5)27-14-21(25)24-26/h6-12,15,20H,13-14H2,1-5H3/q+1/t20-/m0/s1.
What are the key properties of (5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium?
(5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium has a molecular weight of 362.50 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-6,6-dimethyl-2-(2,4,6-trimethylphenyl)-5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazin-4-ium is sourced from PubChem (CID 71310801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).