[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium

C24H31N4O3+ — CID 9129702

IUPAC[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
SMILESCC(C)[C@H]([NH2+][C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H30N4O3/c1-15(2)21(17-7-11-19(12-8-17)24(4,5)6)25-16(3)22-26-27-23(31-22)18-9-13-20(14-10-18)28(29)30/h7-16,21,25H,1-6H3/p+1/t16-,21+/m1/s1
InChIKeyXTFQNSLUPCVIEK-IERDGZPVSA-O
MW423.54 g/mol
LogP4.96
Rot. Bonds7

About [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium

[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium (PubChem CID 9129702) has the molecular formula C24H31N4O3+ and a molecular weight of 423.54 g/mol. Its IUPAC name is [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
PubChem CID9129702
Molecular FormulaC24H31N4O3+
Molecular Weight423.54 g/mol
Exact Mass423.24
IUPAC Name[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
SMILESCC(C)[C@H]([NH2+][C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H30N4O3/c1-15(2)21(17-7-11-19(12-8-17)24(4,5)6)25-16(3)22-26-27-23(31-22)18-9-13-20(14-10-18)28(29)30/h7-16,21,25H,1-6H3/p+1/t16-,21+/m1/s1
InChIKeyXTFQNSLUPCVIEK-IERDGZPVSA-O
XLogP4.96
TPSA98.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8996145
[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8996140
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
[(1R)-1-(3-chlorophenyl)ethyl]-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8599230
2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1490571
(1R)-1-(4-chlorophenyl)-N-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanamine
CID 8636329
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211
(1S)-1-(4-butylphenyl)-2-methyl-N-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 8998488
2-[(1S)-1-[(4-chlorophenyl)methylsulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9417645
2-[1-(2-methylphenyl)sulfanylethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 60561674
2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 86702015
2-(4-nitrophenyl)-5-[(1S)-1-(2,4,6-trimethylphenyl)sulfanylethyl]-1,3,4-oxadiazole
CID 8682124

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium?
The IUPAC name of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium (CID 9129702) is [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium.
What is the SMILES notation for [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium?
The canonical SMILES for [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium is CC(C)[C@H]([NH2+][C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium?
The InChIKey is XTFQNSLUPCVIEK-IERDGZPVSA-O. The full InChI is InChI=1S/C24H30N4O3/c1-15(2)21(17-7-11-19(12-8-17)24(4,5)6)25-16(3)22-26-27-23(31-22)18-9-13-20(14-10-18)28(29)30/h7-16,21,25H,1-6H3/p+1/t16-,21+/m1/s1.
What are the key properties of [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium?
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium has a molecular weight of 423.54 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium is sourced from PubChem (CID 9129702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).